GENERAL INFO

Title: 000136125
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69881
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -390.033877425 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.0268 -62.7713 -60.3466 -0.0001 1.9113 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -390.033883137 Eh
Zero-point correction 0.234225 Eh
Thermal correction to Energy 0.243407 Eh
Thermal correction to Enthalpy 0.244351 Eh
Thermal correction to Gibbs Free Energy 0.200783 Eh
Sum of electronic and zero-point Energies -389.799658 Eh
Sum of electronic and thermal Energies -389.790476 Eh
Sum of electronic and thermal Enthalpies -389.789532 Eh
Sum of electronic and thermal Free Energies -389.833100 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.0433 -62.7714 -60.3300 0.0000 1.8953 0.0001

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