GENERAL INFO

Title: 000138564
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72000
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: -234.225882494 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0001 0.0000 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.2494 -38.9187 -35.0250 -0.0002 -1.5863 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -234.225883476 Eh
Zero-point correction 0.141360 Eh
Thermal correction to Energy 0.147619 Eh
Thermal correction to Enthalpy 0.148563 Eh
Thermal correction to Gibbs Free Energy 0.111549 Eh
Sum of electronic and zero-point Energies -234.084523 Eh
Sum of electronic and thermal Energies -234.078265 Eh
Sum of electronic and thermal Enthalpies -234.077320 Eh
Sum of electronic and thermal Free Energies -234.114334 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0001 0.0000 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.2307 -38.9187 -35.0438 0.0000 1.6111 0.0000

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