GENERAL INFO

Title: 000138125
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70444
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 12
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: -235.464266496 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0275 0.1090 0.1520 0.1891

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.5391 -38.9549 -39.4031 -0.4520 0.1030 -0.6141

JOB |

Energies

Energy Value Units
SCF Done: -235.464278196 Eh
Zero-point correction 0.162065 Eh
Thermal correction to Energy 0.169797 Eh
Thermal correction to Enthalpy 0.170742 Eh
Thermal correction to Gibbs Free Energy 0.131313 Eh
Sum of electronic and zero-point Energies -235.302213 Eh
Sum of electronic and thermal Energies -235.294481 Eh
Sum of electronic and thermal Enthalpies -235.293537 Eh
Sum of electronic and thermal Free Energies -235.332965 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0258 0.0943 -0.1620 0.1892

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.5192 -38.8667 -39.5227 0.4762 0.0702 0.5639

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