GENERAL INFO

Title: 000013622
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9890
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 8 O 3
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: -496.573531198 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1539 -2.7679 -0.0001 2.9987

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.0789 -58.9232 -62.1897 -3.0606 0.0024 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -496.573541080 Eh
Zero-point correction 0.137125 Eh
Thermal correction to Energy 0.146737 Eh
Thermal correction to Enthalpy 0.147681 Eh
Thermal correction to Gibbs Free Energy 0.102872 Eh
Sum of electronic and zero-point Energies -496.436416 Eh
Sum of electronic and thermal Energies -496.426804 Eh
Sum of electronic and thermal Enthalpies -496.425860 Eh
Sum of electronic and thermal Free Energies -496.470670 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1088 2.7862 -0.0001 2.9987

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.9029 -58.9260 -62.1897 -2.5833 -0.0024 -0.0001

Report data Creative Commons License
This HTML file Creative Commons License