GENERAL INFO

Title: 000298912
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188496
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H14O4
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: -765.608399967 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6932 -1.0977 2.5774 2.8859

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8911 -93.1943 -96.5407 5.9644 1.3895 3.4994

JOB |

Energies

Energy Value Units
SCF Done: -765.608409380 Eh
Zero-point correction 0.235367 Eh
Thermal correction to Energy 0.251924 Eh
Thermal correction to Enthalpy 0.252868 Eh
Thermal correction to Gibbs Free Energy 0.189278 Eh
Sum of electronic and zero-point Energies -765.373042 Eh
Sum of electronic and thermal Energies -765.356485 Eh
Sum of electronic and thermal Enthalpies -765.355541 Eh
Sum of electronic and thermal Free Energies -765.419131 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6912 1.0216 2.6089 2.8858

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0485 -92.7105 -97.0679 6.2565 -1.0997 -3.4697

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