GENERAL INFO

Title: 000010760
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6396
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: -767.994413745 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2729 4.6269 -0.0859 5.6681

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3783 -101.6525 -92.7891 -15.3820 -0.0170 -0.8875

JOB |

Energies

Energy Value Units
SCF Done: -767.994408723 Eh
Zero-point correction 0.279323 Eh
Thermal correction to Energy 0.297252 Eh
Thermal correction to Enthalpy 0.298196 Eh
Thermal correction to Gibbs Free Energy 0.231987 Eh
Sum of electronic and zero-point Energies -767.715086 Eh
Sum of electronic and thermal Energies -767.697157 Eh
Sum of electronic and thermal Enthalpies -767.696213 Eh
Sum of electronic and thermal Free Energies -767.762422 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2053 4.6730 0.1260 5.6681

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6667 -102.9366 -92.7848 16.1505 0.1740 0.6745

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