GENERAL INFO

Title: 000143100
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75870
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: -466.136174139 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0358 0.3429 0.0034 0.3448

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.6490 -73.9562 -70.3237 1.7927 0.0176 -0.0381

JOB |

Energies

Energy Value Units
SCF Done: -466.136157136 Eh
Zero-point correction 0.242689 Eh
Thermal correction to Energy 0.253813 Eh
Thermal correction to Enthalpy 0.254757 Eh
Thermal correction to Gibbs Free Energy 0.206491 Eh
Sum of electronic and zero-point Energies -465.893468 Eh
Sum of electronic and thermal Energies -465.882344 Eh
Sum of electronic and thermal Enthalpies -465.881400 Eh
Sum of electronic and thermal Free Energies -465.929666 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0155 -0.3443 -0.0005 0.3446

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.4466 -74.1973 -70.3234 1.5659 0.0025 -0.0065

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