GENERAL INFO

Title: /111 111_OMe_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476414
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C27H26BN2O
Calculation type: Geometry optimization Minimum
Method(s): UwB97XD - Grimme-D2
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

JOB |

Energies

Energy Value Units
SCF Done: -1252.76207379 Eh

Spin

S^2

S**2 before annihilation = 0.7538

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2399 -4.7230 2.2990 5.3971

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.3191 -156.5169 -179.7741 17.1268 -4.0416 -2.4599

JOB |

Energies

Energy Value Units
SCF Done: -1252.76207379 Eh
Zero-point correction 0.468686 Eh
Thermal correction to Energy 0.495659 Eh
Thermal correction to Enthalpy 0.496604 Eh
Thermal correction to Gibbs Free Energy 0.407252 Eh
Sum of electronic and zero-point Energies -1252.293388 Eh
Sum of electronic and thermal Energies -1252.266414 Eh
Sum of electronic and thermal Enthalpies -1252.265470 Eh
Sum of electronic and thermal Free Energies -1252.354822 Eh

Spin

S^2

S**2 before annihilation = 0.7538

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2400 -4.7230 2.2990 5.3971

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.3190 -156.5169 -179.7740 17.1268 -4.0417 -2.4599

JOB |

Energies

Energy Value Units
SCF Done: -1254.08982069 Eh

Energy Value Units
HF -1254.0898207 Eh

Spin

S^2

S**2 before annihilation = 0.7542

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2584 -4.7254 2.2815 5.3962

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.2717 -158.2278 -180.5839 17.3449 -4.1597 -1.9696

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