GENERAL INFO

Title: 000140854
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73809
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 14
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: -236.694707706 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.1560 -41.2300 -40.1209 -0.3922 -0.0021 0.0034

JOB |

Energies

Energy Value Units
SCF Done: -236.694708063 Eh
Zero-point correction 0.185580 Eh
Thermal correction to Energy 0.194188 Eh
Thermal correction to Enthalpy 0.195132 Eh
Thermal correction to Gibbs Free Energy 0.152682 Eh
Sum of electronic and zero-point Energies -236.509128 Eh
Sum of electronic and thermal Energies -236.500520 Eh
Sum of electronic and thermal Enthalpies -236.499576 Eh
Sum of electronic and thermal Free Energies -236.542026 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.1622 -41.2237 -40.1209 -0.3846 -0.0016 0.0010

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