GENERAL INFO

Title: 000178929
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104267
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: -764.379945614 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3641 -2.0483 -0.1802 3.1332

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.4599 -72.3820 -94.8266 -2.0584 0.5961 1.1427

JOB |

Energies

Energy Value Units
SCF Done: -764.379978508 Eh
Zero-point correction 0.213580 Eh
Thermal correction to Energy 0.229079 Eh
Thermal correction to Enthalpy 0.230023 Eh
Thermal correction to Gibbs Free Energy 0.170396 Eh
Sum of electronic and zero-point Energies -764.166399 Eh
Sum of electronic and thermal Energies -764.150900 Eh
Sum of electronic and thermal Enthalpies -764.149955 Eh
Sum of electronic and thermal Free Energies -764.209582 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6563 -1.6617 -0.0017 3.1332

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.5820 -73.8223 -94.8565 7.2941 0.0183 -0.0376

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