GENERAL INFO

Title: 000103720
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83526
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: -542.523363263 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1590 -1.3834 0.1227 1.8090

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.5804 -79.8942 -78.5807 0.5985 0.7266 1.0350

JOB |

Energies

Energy Value Units
SCF Done: -542.523395095 Eh
Zero-point correction 0.272608 Eh
Thermal correction to Energy 0.284288 Eh
Thermal correction to Enthalpy 0.285232 Eh
Thermal correction to Gibbs Free Energy 0.234746 Eh
Sum of electronic and zero-point Energies -542.250787 Eh
Sum of electronic and thermal Energies -542.239107 Eh
Sum of electronic and thermal Enthalpies -542.238163 Eh
Sum of electronic and thermal Free Energies -542.288649 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1023 1.4208 0.1952 1.8088

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.8914 -79.8769 -78.6909 0.7052 -0.6766 -1.1298

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