GENERAL INFO

Title: 000066595
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39308
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 12 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: -689.278046370 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2769 4.1337 0.1216 5.2764

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.0525 -90.7897 -89.6156 -23.4818 0.5379 -0.3298

JOB |

Energies

Energy Value Units
SCF Done: -689.278029900 Eh
Zero-point correction 0.210875 Eh
Thermal correction to Energy 0.224593 Eh
Thermal correction to Enthalpy 0.225537 Eh
Thermal correction to Gibbs Free Energy 0.170490 Eh
Sum of electronic and zero-point Energies -689.067155 Eh
Sum of electronic and thermal Energies -689.053437 Eh
Sum of electronic and thermal Enthalpies -689.052493 Eh
Sum of electronic and thermal Free Energies -689.107540 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1006 4.2693 0.0022 5.2764

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.6095 -92.7760 -89.6434 -23.3250 0.0089 -0.0019

Report data Creative Commons License
This HTML file Creative Commons License