GENERAL INFO

Title: 000140607
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72571
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: -235.463276675 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0593 0.1286 0.0044 0.1417

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.6409 -40.0963 -38.2187 -0.4957 0.6700 -0.1935

JOB |

Energies

Energy Value Units
SCF Done: -235.463261268 Eh
Zero-point correction 0.162977 Eh
Thermal correction to Energy 0.170512 Eh
Thermal correction to Enthalpy 0.171456 Eh
Thermal correction to Gibbs Free Energy 0.131873 Eh
Sum of electronic and zero-point Energies -235.300284 Eh
Sum of electronic and thermal Energies -235.292749 Eh
Sum of electronic and thermal Enthalpies -235.291805 Eh
Sum of electronic and thermal Free Energies -235.331389 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0568 -0.1296 -0.0078 0.1417

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.5845 -40.1084 -38.2752 0.5248 -0.6940 -0.2375

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