GENERAL INFO

Title: 000144810
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79779
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 18
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: -467.353125394 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3168 0.0000 0.0000 0.3168

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3227 -74.2600 -75.0711 0.0000 0.0000 -0.0011

JOB |

Energies

Energy Value Units
SCF Done: -467.353125393 Eh
Zero-point correction 0.270102 Eh
Thermal correction to Energy 0.279643 Eh
Thermal correction to Enthalpy 0.280587 Eh
Thermal correction to Gibbs Free Energy 0.235860 Eh
Sum of electronic and zero-point Energies -467.083023 Eh
Sum of electronic and thermal Energies -467.073482 Eh
Sum of electronic and thermal Enthalpies -467.072538 Eh
Sum of electronic and thermal Free Energies -467.117265 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3168 0.0000 0.0000 0.3168

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3290 -74.2600 -75.0711 0.0000 0.0000 0.0011

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