GENERAL INFO

Title: 000181741
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105974
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16 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: -766.795339476 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8708 -0.2794 -1.7921 2.0119

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9726 -88.4861 -96.8072 -10.9486 -12.2547 1.9192

JOB |

Energies

Energy Value Units
SCF Done: -766.795306655 Eh
Zero-point correction 0.256851 Eh
Thermal correction to Energy 0.273998 Eh
Thermal correction to Enthalpy 0.274942 Eh
Thermal correction to Gibbs Free Energy 0.211309 Eh
Sum of electronic and zero-point Energies -766.538456 Eh
Sum of electronic and thermal Energies -766.521309 Eh
Sum of electronic and thermal Enthalpies -766.520365 Eh
Sum of electronic and thermal Free Energies -766.583998 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3495 0.0505 1.4917 2.0122

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7083 -90.2302 -101.6003 8.7508 -7.6673 0.1221

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