GENERAL INFO

Title: 000138866
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71737
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: -542.562067304 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3566 -0.1703 1.5758 1.6246

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.1169 -83.8821 -74.9737 2.4990 7.6041 1.8149

JOB |

Energies

Energy Value Units
SCF Done: -542.562067421 Eh
Zero-point correction 0.268611 Eh
Thermal correction to Energy 0.282928 Eh
Thermal correction to Enthalpy 0.283872 Eh
Thermal correction to Gibbs Free Energy 0.226752 Eh
Sum of electronic and zero-point Energies -542.293456 Eh
Sum of electronic and thermal Energies -542.279140 Eh
Sum of electronic and thermal Enthalpies -542.278195 Eh
Sum of electronic and thermal Free Energies -542.335315 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3486 0.1892 1.5754 1.6246

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.1629 -83.8815 -75.0095 2.4599 -7.7875 -1.7739

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