GENERAL INFO

Title: 000201059
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119757
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 18 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: -767.841590541 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.4354 0.0023 0.4354

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.6137 -94.3165 -94.0806 0.0162 -6.7488 -0.0069

JOB |

Energies

Energy Value Units
SCF Done: -767.841608413 Eh
Zero-point correction 0.275340 Eh
Thermal correction to Energy 0.293963 Eh
Thermal correction to Enthalpy 0.294908 Eh
Thermal correction to Gibbs Free Energy 0.229076 Eh
Sum of electronic and zero-point Energies -767.566268 Eh
Sum of electronic and thermal Energies -767.547645 Eh
Sum of electronic and thermal Enthalpies -767.546701 Eh
Sum of electronic and thermal Free Energies -767.612533 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 -0.0006 -0.4356 0.4356

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1813 -93.5124 -94.2568 -7.5019 -0.0112 -0.0051

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