GENERAL INFO

Title: 000015627
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11308
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16
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: -466.203166720 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8813 -0.0419 -0.0023 0.8823

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5620 -67.7072 -79.1071 -0.4378 0.0308 0.1348

JOB |

Energies

Energy Value Units
SCF Done: -466.203167247 Eh
Zero-point correction 0.241169 Eh
Thermal correction to Energy 0.253748 Eh
Thermal correction to Enthalpy 0.254692 Eh
Thermal correction to Gibbs Free Energy 0.202820 Eh
Sum of electronic and zero-point Energies -465.961998 Eh
Sum of electronic and thermal Energies -465.949419 Eh
Sum of electronic and thermal Enthalpies -465.948475 Eh
Sum of electronic and thermal Free Energies -466.000347 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8815 -0.0386 -0.0006 0.8823

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7999 -67.7009 -79.1088 -0.4220 -0.0022 0.0009

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