GENERAL INFO

Title: 000160710
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101943
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: -617.703679264 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4700 -4.6897 2.4739 5.3230

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1140 -94.1965 -83.7005 -4.2295 1.1859 5.8482

JOB |

Energies

Energy Value Units
SCF Done: -617.703682639 Eh
Zero-point correction 0.275213 Eh
Thermal correction to Energy 0.289204 Eh
Thermal correction to Enthalpy 0.290148 Eh
Thermal correction to Gibbs Free Energy 0.233779 Eh
Sum of electronic and zero-point Energies -617.428470 Eh
Sum of electronic and thermal Energies -617.414479 Eh
Sum of electronic and thermal Enthalpies -617.413535 Eh
Sum of electronic and thermal Free Energies -617.469904 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4369 -4.6786 2.5008 5.3230

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1830 -94.3982 -83.6918 -4.8018 1.5131 5.9083

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