GENERAL INFO

Title: /BDE B2a
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474034
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C26H44BN2O6
Calculation type: Geometry optimization Minimum
Method(s): UM06 UM062X UPBE1PBE - Grimme-D3(BJ)
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 2

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: C-PCM
Atomic radii UFF
Solvent Acetonitrile
Eps= 35.688000
Eps(inf)= 1.806874

JOB |

Energies

Energy Value Units
SCF Done: -1602.16471125 Eh

Spin

S^2

S**2 before annihilation = 0.7548

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3618 5.7680 -1.7570 6.1816

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.6033 -227.0250 -184.7929 -0.5280 -8.2713 -23.0635

JOB |

Energies

Energy Value Units
SCF Done: -1602.16471125 Eh
Zero-point correction 0.679381 Eh
Thermal correction to Energy 0.719237 Eh
Thermal correction to Enthalpy 0.720181 Eh
Thermal correction to Gibbs Free Energy 0.607704 Eh
Sum of electronic and zero-point Energies -1601.485330 Eh
Sum of electronic and thermal Energies -1601.445474 Eh
Sum of electronic and thermal Enthalpies -1601.444530 Eh
Sum of electronic and thermal Free Energies -1601.557008 Eh

Spin

S^2

S**2 before annihilation = 0.7548

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3618 5.7680 -1.7570 6.1816

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.6033 -227.0250 -184.7929 -0.5280 -8.2713 -23.0635

JOB |

Energies

Energy Value Units
SCF Done: -1602.54394515 Eh

Energy Value Units
HF -1602.5439451 Eh

Spin

S^2

S**2 before annihilation = 0.7551

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8983 1.5942 -3.2610 6.0966

Quadrupole moment

XX YY ZZ XY XZ YZ
-212.4935 -191.8450 -217.7605 2.4734 18.8220 -16.2237

JOB |

Energies

Energy Value Units
SCF Done: -1602.95145577 Eh

Energy Value Units
HF -1602.9514558 Eh

Spin

S^2

S**2 before annihilation = 0.7556

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0643 1.6334 -3.4002 6.3148

Quadrupole moment

XX YY ZZ XY XZ YZ
-212.2310 -191.4105 -218.2530 2.3163 18.7992 -16.8447

JOB |

Energies

Energy Value Units
SCF Done: -1601.82669341 Eh

Energy Value Units
HF -1601.8266934 Eh

Spin

S^2

S**2 before annihilation = 0.7555

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0098 1.6077 -3.4308 6.2812

Quadrupole moment

XX YY ZZ XY XZ YZ
-212.2867 -191.0552 -217.7696 2.2127 18.7296 -16.8162

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