GENERAL INFO

Title: 000136507
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69553
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 8 O 1
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: -346.262648974 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2106 0.0089 -0.0005 3.2106

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.8289 -44.8471 -43.3478 0.0287 0.0020 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -346.262639998 Eh
Zero-point correction 0.130780 Eh
Thermal correction to Energy 0.137005 Eh
Thermal correction to Enthalpy 0.137950 Eh
Thermal correction to Gibbs Free Energy 0.100683 Eh
Sum of electronic and zero-point Energies -346.131860 Eh
Sum of electronic and thermal Energies -346.125635 Eh
Sum of electronic and thermal Enthalpies -346.124690 Eh
Sum of electronic and thermal Free Energies -346.161957 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2041 -0.2077 0.0000 3.2108

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.7984 -44.9059 -43.3478 0.8062 -0.0002 0.0000

Report data Creative Commons License
This HTML file Creative Commons License