GENERAL INFO

Title: /141 141_2COOMe_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477070
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C20H22BN2O4
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: -1209.35443580 Eh

Spin

S^2

S**2 before annihilation = 0.7572

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7044 -0.6748 1.3520 2.2777

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.5158 -155.8468 -160.1112 -8.8785 -11.8370 -8.5799

JOB |

Energies

Energy Value Units
SCF Done: -1209.35443580 Eh
Zero-point correction 0.394002 Eh
Thermal correction to Energy 0.419874 Eh
Thermal correction to Enthalpy 0.420818 Eh
Thermal correction to Gibbs Free Energy 0.334874 Eh
Sum of electronic and zero-point Energies -1208.960433 Eh
Sum of electronic and thermal Energies -1208.934562 Eh
Sum of electronic and thermal Enthalpies -1208.933617 Eh
Sum of electronic and thermal Free Energies -1209.019562 Eh

Spin

S^2

S**2 before annihilation = 0.7572

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7044 -0.6748 1.3520 2.2777

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.5158 -155.8468 -160.1112 -8.8785 -11.8370 -8.5799

JOB |

Energies

Energy Value Units
SCF Done: -1210.67085818 Eh

Energy Value Units
HF -1210.6708582 Eh

Spin

S^2

S**2 before annihilation = 0.7577

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7653 -0.7506 1.0642 2.1937

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.9266 -157.0410 -160.9856 -9.1222 -11.6175 -8.8754

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