GENERAL INFO

Title: 000013609
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9903
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -312.775135560 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0483 -0.4777 0.0136 0.4803

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.1497 -52.1651 -50.5761 -0.6482 -0.2810 -1.3599

JOB |

Energies

Energy Value Units
SCF Done: -312.775055318 Eh
Zero-point correction 0.200065 Eh
Thermal correction to Energy 0.207940 Eh
Thermal correction to Enthalpy 0.208884 Eh
Thermal correction to Gibbs Free Energy 0.168395 Eh
Sum of electronic and zero-point Energies -312.574990 Eh
Sum of electronic and thermal Energies -312.567116 Eh
Sum of electronic and thermal Enthalpies -312.566172 Eh
Sum of electronic and thermal Free Energies -312.606661 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0085 0.4805 0.0086 0.4807

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.0656 -52.2710 -50.6064 -0.3934 0.1745 1.3917

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