GENERAL INFO

Title: 000185812
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110858
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 18 O 2
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: -617.696048959 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4848 -1.2645 2.1236 2.5187

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8174 -85.4210 -88.4940 0.2187 5.9406 3.2777

JOB |

Energies

Energy Value Units
SCF Done: -617.696035143 Eh
Zero-point correction 0.273111 Eh
Thermal correction to Energy 0.286726 Eh
Thermal correction to Enthalpy 0.287670 Eh
Thermal correction to Gibbs Free Energy 0.233202 Eh
Sum of electronic and zero-point Energies -617.422924 Eh
Sum of electronic and thermal Energies -617.409310 Eh
Sum of electronic and thermal Enthalpies -617.408365 Eh
Sum of electronic and thermal Free Energies -617.462833 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7391 -2.3780 -0.3765 2.5185

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1475 -89.0048 -84.3470 5.7462 3.2553 -0.9441

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