GENERAL INFO

Title: /120 120_OMe
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476617
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C27H27BOP
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: -1485.22332589 Eh

Spin

S^2

S**2 before annihilation = 0.7541

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5386 -2.2523 1.6631 5.3327

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.7824 -178.9076 -170.9431 8.3566 -4.0267 1.5097

JOB |

Energies

Energy Value Units
SCF Done: -1485.22332589 Eh
Zero-point correction 0.470305 Eh
Thermal correction to Energy 0.497994 Eh
Thermal correction to Enthalpy 0.498938 Eh
Thermal correction to Gibbs Free Energy 0.408510 Eh
Sum of electronic and zero-point Energies -1484.753021 Eh
Sum of electronic and thermal Energies -1484.725332 Eh
Sum of electronic and thermal Enthalpies -1484.724388 Eh
Sum of electronic and thermal Free Energies -1484.814816 Eh

Spin

S^2

S**2 before annihilation = 0.7541

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5386 -2.2523 1.6631 5.3327

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.7824 -178.9075 -170.9430 8.3566 -4.0267 1.5097

JOB |

Energies

Energy Value Units
SCF Done: -1486.55725001 Eh

Energy Value Units
HF -1486.55725 Eh

Spin

S^2

S**2 before annihilation = 0.7546

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5620 -2.2577 1.7283 5.3755

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.0637 -179.9745 -171.5405 8.9444 -4.6394 2.0240

Report data Creative Commons License
This HTML file Creative Commons License