GENERAL INFO

Title: 000271980
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171613
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H12O3
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: -689.190517799 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4015 0.0280 -3.4574 3.7307

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.7483 -78.8630 -85.7078 5.6262 -3.3583 0.7256

JOB |

Energies

Energy Value Units
SCF Done: -689.190537382 Eh
Zero-point correction 0.206698 Eh
Thermal correction to Energy 0.221718 Eh
Thermal correction to Enthalpy 0.222662 Eh
Thermal correction to Gibbs Free Energy 0.163043 Eh
Sum of electronic and zero-point Energies -688.983839 Eh
Sum of electronic and thermal Energies -688.968820 Eh
Sum of electronic and thermal Enthalpies -688.967876 Eh
Sum of electronic and thermal Free Energies -689.027495 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3732 0.2693 -3.4583 3.7307

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.2822 -79.4304 -85.9766 5.2590 3.5769 -0.1947

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