GENERAL INFO

Title: /homoconjugation CS-22
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/275168
Program: Gaussian 16 ES64L-G16RevC.01
Author: Guo, Wentao
Formula: C9H8O2
Calculation type: Geometry optimization Minimum
Method(s): RPBE1PBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -497.831924989 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6580 -4.0514 0.4004 6.9704

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7618 -69.1897 -58.0751 -2.2078 -0.9838 5.5129

JOB |

Energies

Energy Value Units
SCF Done: -497.831924989 Eh
Zero-point correction 0.150097 Eh
Thermal correction to Energy 0.158461 Eh
Thermal correction to Enthalpy 0.159405 Eh
Thermal correction to Gibbs Free Energy 0.116604 Eh
Sum of electronic and zero-point Energies -497.681828 Eh
Sum of electronic and thermal Energies -497.673464 Eh
Sum of electronic and thermal Enthalpies -497.672520 Eh
Sum of electronic and thermal Free Energies -497.715321 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6580 -4.0514 0.4004 6.9704

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7617 -69.1897 -58.0751 -2.2078 -0.9838 5.5129

Report data Creative Commons License
This HTML file Creative Commons License