GENERAL INFO

Title: 000031189
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20353
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: -466.237110333 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3873 -0.2725 0.1062 0.4853

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.3216 -68.7317 -76.1617 -0.1707 -0.7137 0.2298

JOB |

Energies

Energy Value Units
SCF Done: -466.237112289 Eh
Zero-point correction 0.245498 Eh
Thermal correction to Energy 0.255800 Eh
Thermal correction to Enthalpy 0.256744 Eh
Thermal correction to Gibbs Free Energy 0.209916 Eh
Sum of electronic and zero-point Energies -465.991614 Eh
Sum of electronic and thermal Energies -465.981312 Eh
Sum of electronic and thermal Enthalpies -465.980368 Eh
Sum of electronic and thermal Free Energies -466.027196 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3836 -0.2769 0.1081 0.4853

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.3229 -68.7558 -76.1553 -0.1635 -0.7671 0.2490

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