GENERAL INFO

Title: 000006589
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3521
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: -236.693838235 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.1571 0.1571

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.3003 -41.4156 -41.0451 0.4034 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -236.693804279 Eh
Zero-point correction 0.184668 Eh
Thermal correction to Energy 0.193315 Eh
Thermal correction to Enthalpy 0.194260 Eh
Thermal correction to Gibbs Free Energy 0.152406 Eh
Sum of electronic and zero-point Energies -236.509136 Eh
Sum of electronic and thermal Energies -236.500489 Eh
Sum of electronic and thermal Enthalpies -236.499545 Eh
Sum of electronic and thermal Free Energies -236.541398 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.1571 0.1571

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.3304 -41.3865 -41.0369 0.4064 0.0000 0.0000

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