GENERAL INFO

Title: 000137723
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70775
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: -466.177650759 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1733 -0.2414 0.4648 0.5517

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3281 -69.8779 -72.4741 0.9311 0.5161 -0.5457

JOB |

Energies

Energy Value Units
SCF Done: -466.177618809 Eh
Zero-point correction 0.247214 Eh
Thermal correction to Energy 0.256710 Eh
Thermal correction to Enthalpy 0.257654 Eh
Thermal correction to Gibbs Free Energy 0.212948 Eh
Sum of electronic and zero-point Energies -465.930405 Eh
Sum of electronic and thermal Energies -465.920909 Eh
Sum of electronic and thermal Enthalpies -465.919965 Eh
Sum of electronic and thermal Free Energies -465.964670 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1755 -0.2490 -0.4597 0.5515

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2511 -69.9427 -72.5225 -1.0240 0.5146 0.5506

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