GENERAL INFO

Title: 000136845
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69262
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 14
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: -464.937590412 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1200 0.0000 0.3902 0.4082

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1875 -68.0309 -70.1803 0.0001 -1.4100 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -464.937616889 Eh
Zero-point correction 0.224820 Eh
Thermal correction to Energy 0.232940 Eh
Thermal correction to Enthalpy 0.233884 Eh
Thermal correction to Gibbs Free Energy 0.192296 Eh
Sum of electronic and zero-point Energies -464.712797 Eh
Sum of electronic and thermal Energies -464.704677 Eh
Sum of electronic and thermal Enthalpies -464.703733 Eh
Sum of electronic and thermal Free Energies -464.745321 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1237 0.0000 -0.3891 0.4083

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2158 -68.0308 -70.1540 0.0000 -1.3681 0.0000

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