GENERAL INFO

Title: 000290356
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182668
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H12O4
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: -764.452932905 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0080 -1.5317 0.0055 1.5317

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7849 -90.0195 -99.1837 -0.0918 -5.2374 0.0016

JOB |

Energies

Energy Value Units
SCF Done: -764.452928320 Eh
Zero-point correction 0.217811 Eh
Thermal correction to Energy 0.231681 Eh
Thermal correction to Enthalpy 0.232625 Eh
Thermal correction to Gibbs Free Energy 0.175967 Eh
Sum of electronic and zero-point Energies -764.235117 Eh
Sum of electronic and thermal Energies -764.221247 Eh
Sum of electronic and thermal Enthalpies -764.220303 Eh
Sum of electronic and thermal Free Energies -764.276961 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0009 1.5317 -0.0010 1.5317

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.6138 -89.5935 -99.3540 0.0031 4.8749 -0.0051

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