GENERAL INFO

Title: 000178272
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104712
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 18 O 3
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: -692.814525298 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3042 1.3130 -0.4516 2.6901

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.1841 -84.2286 -94.5041 -1.5442 -3.6805 -7.5929

JOB |

Energies

Energy Value Units
SCF Done: -692.814524610 Eh
Zero-point correction 0.274113 Eh
Thermal correction to Energy 0.291718 Eh
Thermal correction to Enthalpy 0.292662 Eh
Thermal correction to Gibbs Free Energy 0.229795 Eh
Sum of electronic and zero-point Energies -692.540412 Eh
Sum of electronic and thermal Energies -692.522806 Eh
Sum of electronic and thermal Enthalpies -692.521862 Eh
Sum of electronic and thermal Free Energies -692.584729 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2713 1.3744 0.4331 2.6898

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.0030 -83.5259 -95.0959 1.6304 -3.6614 7.1865

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