GENERAL INFO

Title: 000138145
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70426
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: -466.232014542 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6957 -0.0001 0.0000 0.6957

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.6799 -69.3108 -75.8944 0.0000 0.0004 2.7158

JOB |

Energies

Energy Value Units
SCF Done: -466.231999960 Eh
Zero-point correction 0.245637 Eh
Thermal correction to Energy 0.256574 Eh
Thermal correction to Enthalpy 0.257518 Eh
Thermal correction to Gibbs Free Energy 0.209708 Eh
Sum of electronic and zero-point Energies -465.986363 Eh
Sum of electronic and thermal Energies -465.975426 Eh
Sum of electronic and thermal Enthalpies -465.974482 Eh
Sum of electronic and thermal Free Energies -466.022292 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6956 0.0000 0.0000 0.6956

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8347 -69.4243 -75.7810 0.0000 0.0000 2.8480

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