GENERAL INFO

Title: 000011599
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7085
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: -234.249880155 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4812 0.1621 -0.0411 0.5094

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.2361 -39.5572 -35.3838 -0.1172 0.3759 -1.4252

JOB |

Energies

Energy Value Units
SCF Done: -234.249858766 Eh
Zero-point correction 0.138616 Eh
Thermal correction to Energy 0.146333 Eh
Thermal correction to Enthalpy 0.147277 Eh
Thermal correction to Gibbs Free Energy 0.106530 Eh
Sum of electronic and zero-point Energies -234.111243 Eh
Sum of electronic and thermal Energies -234.103526 Eh
Sum of electronic and thermal Enthalpies -234.102582 Eh
Sum of electronic and thermal Free Energies -234.143328 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4815 0.1667 0.0020 0.5096

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.2956 -38.7256 -36.2001 -0.1720 0.3258 -2.1914

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