GENERAL INFO

Title: 000162481
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101338
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: -542.561752706 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0105 1.9748 -0.4119 3.6239

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.2898 -81.5174 -77.6556 8.4779 -1.1732 1.4107

JOB |

Energies

Energy Value Units
SCF Done: -542.561812003 Eh
Zero-point correction 0.273848 Eh
Thermal correction to Energy 0.285194 Eh
Thermal correction to Enthalpy 0.286138 Eh
Thermal correction to Gibbs Free Energy 0.236824 Eh
Sum of electronic and zero-point Energies -542.287964 Eh
Sum of electronic and thermal Energies -542.276618 Eh
Sum of electronic and thermal Enthalpies -542.275674 Eh
Sum of electronic and thermal Free Energies -542.324988 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9508 -2.0623 0.4135 3.6237

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7508 -82.1374 -77.6496 -8.7736 1.1603 1.4951

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