GENERAL INFO

Title: 000078466
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53093
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 18 O 1
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: -542.560809214 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2172 -1.7916 0.0435 1.8053

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5973 -69.9071 -83.3134 -1.4489 -0.3781 -0.1365

JOB |

Energies

Energy Value Units
SCF Done: -542.560850939 Eh
Zero-point correction 0.267924 Eh
Thermal correction to Energy 0.282807 Eh
Thermal correction to Enthalpy 0.283751 Eh
Thermal correction to Gibbs Free Energy 0.225126 Eh
Sum of electronic and zero-point Energies -542.292927 Eh
Sum of electronic and thermal Energies -542.278044 Eh
Sum of electronic and thermal Enthalpies -542.277100 Eh
Sum of electronic and thermal Free Energies -542.335725 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4368 1.7510 -0.0495 1.8053

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.7373 -69.6719 -83.3364 0.4940 0.1523 -0.0604

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