GENERAL INFO

Title: 000095557
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60892
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 14 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: -765.645474943 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4435 -0.0086 0.6401 1.5791

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.6148 -89.9976 -95.6245 2.4246 -1.1658 -4.7889

JOB |

Energies

Energy Value Units
SCF Done: -765.645485429 Eh
Zero-point correction 0.236440 Eh
Thermal correction to Energy 0.251862 Eh
Thermal correction to Enthalpy 0.252806 Eh
Thermal correction to Gibbs Free Energy 0.190787 Eh
Sum of electronic and zero-point Energies -765.409045 Eh
Sum of electronic and thermal Energies -765.393623 Eh
Sum of electronic and thermal Enthalpies -765.392679 Eh
Sum of electronic and thermal Free Energies -765.454698 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4596 0.0180 0.6022 1.5790

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8412 -89.9004 -95.6874 2.3099 1.6582 4.7781

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