GENERAL INFO

Title: 000137662
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70826
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 10
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: -234.241954730 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8337 0.0335 0.1070 0.8412

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.1459 -39.4897 -35.9555 0.0151 -1.0652 1.5871

JOB |

Energies

Energy Value Units
SCF Done: -234.241955137 Eh
Zero-point correction 0.139861 Eh
Thermal correction to Energy 0.146830 Eh
Thermal correction to Enthalpy 0.147774 Eh
Thermal correction to Gibbs Free Energy 0.109454 Eh
Sum of electronic and zero-point Energies -234.102095 Eh
Sum of electronic and thermal Energies -234.095125 Eh
Sum of electronic and thermal Enthalpies -234.094181 Eh
Sum of electronic and thermal Free Energies -234.132501 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8349 0.0625 0.0820 0.8412

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.2980 -39.1935 -36.1946 0.0318 -1.0718 1.8402

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