GENERAL INFO

Title: 000228583
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135386
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H8O2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
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: -421.424163539 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3748 1.7547 0.7499 3.0464

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.9103 -53.9298 -52.6171 -4.4999 -6.0622 -1.0873

JOB |

Energies

Energy Value Units
SCF Done: -421.424196319 Eh
Zero-point correction 0.132138 Eh
Thermal correction to Energy 0.140964 Eh
Thermal correction to Enthalpy 0.141908 Eh
Thermal correction to Gibbs Free Energy 0.096991 Eh
Sum of electronic and zero-point Energies -421.292058 Eh
Sum of electronic and thermal Energies -421.283232 Eh
Sum of electronic and thermal Enthalpies -421.282288 Eh
Sum of electronic and thermal Free Energies -421.327205 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9027 0.8999 -0.2118 3.0464

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.1659 -50.0429 -52.2925 -3.2216 -3.6419 0.5044

Report data Creative Commons License
This HTML file Creative Commons License