GENERAL INFO

Title: 000138381
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72170
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: -312.753099883 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0884 -0.3444 -0.0327 0.3570

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.6435 -51.7770 -48.0903 -1.6549 0.6668 0.1814

JOB |

Energies

Energy Value Units
SCF Done: -312.753085177 Eh
Zero-point correction 0.193988 Eh
Thermal correction to Energy 0.204494 Eh
Thermal correction to Enthalpy 0.205439 Eh
Thermal correction to Gibbs Free Energy 0.157655 Eh
Sum of electronic and zero-point Energies -312.559097 Eh
Sum of electronic and thermal Energies -312.548591 Eh
Sum of electronic and thermal Enthalpies -312.547647 Eh
Sum of electronic and thermal Free Energies -312.595430 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0842 -0.3460 0.0237 0.3569

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.6064 -51.8081 -48.1011 1.6351 0.7020 -0.2824

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