GENERAL INFO

Title: 000029735
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22226
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 12 O 4
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: -764.404931111 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4862 2.1599 -0.0003 7.7916

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4791 -92.8239 -94.8058 11.1196 0.0005 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -764.404930369 Eh
Zero-point correction 0.211886 Eh
Thermal correction to Energy 0.227296 Eh
Thermal correction to Enthalpy 0.228240 Eh
Thermal correction to Gibbs Free Energy 0.169528 Eh
Sum of electronic and zero-point Energies -764.193045 Eh
Sum of electronic and thermal Energies -764.177635 Eh
Sum of electronic and thermal Enthalpies -764.176690 Eh
Sum of electronic and thermal Free Energies -764.235403 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4604 2.2473 0.0003 7.7916

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4608 -93.0982 -94.8058 -11.0917 0.0034 0.0009

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