GENERAL INFO

Title: 000252322
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154370
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H12
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: -235.469454887 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0826 -0.0554 -0.0619 0.1171

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.3215 -39.9602 -38.2982 0.2138 -0.1648 0.0652

JOB |

Energies

Energy Value Units
SCF Done: -235.469460924 Eh
Zero-point correction 0.164342 Eh
Thermal correction to Energy 0.171272 Eh
Thermal correction to Enthalpy 0.172216 Eh
Thermal correction to Gibbs Free Energy 0.133770 Eh
Sum of electronic and zero-point Energies -235.305119 Eh
Sum of electronic and thermal Energies -235.298189 Eh
Sum of electronic and thermal Enthalpies -235.297245 Eh
Sum of electronic and thermal Free Energies -235.335691 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0815 -0.0546 0.0640 0.1172

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.3318 -39.9568 -38.2978 -0.2120 -0.1765 -0.0191

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