GENERAL INFO

Title: 000081828
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52706
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: -467.421773029 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0333 0.0078 -0.0897 0.0960

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7998 -70.7659 -78.6194 0.0587 0.8316 -0.0192

JOB |

Energies

Energy Value Units
SCF Done: -467.421778079 Eh
Zero-point correction 0.264245 Eh
Thermal correction to Energy 0.277417 Eh
Thermal correction to Enthalpy 0.278361 Eh
Thermal correction to Gibbs Free Energy 0.224659 Eh
Sum of electronic and zero-point Energies -467.157533 Eh
Sum of electronic and thermal Energies -467.144361 Eh
Sum of electronic and thermal Enthalpies -467.143417 Eh
Sum of electronic and thermal Free Energies -467.197120 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0328 -0.0086 0.0898 0.0960

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.8123 -70.7663 -78.6136 -0.0494 -0.8819 0.0566

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