GENERAL INFO

Title: 000230922
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140492
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H12O4
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: -650.256694361 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9186 -2.6711 1.9160 5.9160

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4236 -75.6962 -77.4450 -8.2828 3.6371 -0.9352

JOB |

Energies

Energy Value Units
SCF Done: -650.256708008 Eh
Zero-point correction 0.199721 Eh
Thermal correction to Energy 0.211640 Eh
Thermal correction to Enthalpy 0.212584 Eh
Thermal correction to Gibbs Free Energy 0.161008 Eh
Sum of electronic and zero-point Energies -650.056987 Eh
Sum of electronic and thermal Energies -650.045068 Eh
Sum of electronic and thermal Enthalpies -650.044124 Eh
Sum of electronic and thermal Free Energies -650.095700 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8212 2.7557 -2.0396 5.9159

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6854 -75.9762 -77.8501 8.8583 -3.8239 -0.3789

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