GENERAL INFO

Title: 000017769
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11501
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: -312.740206629 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1013 0.1578 0.0079 0.1877

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.5635 -50.7538 -50.8812 -2.4388 -0.0411 0.0053

JOB |

Energies

Energy Value Units
SCF Done: -312.740206062 Eh
Zero-point correction 0.194486 Eh
Thermal correction to Energy 0.204777 Eh
Thermal correction to Enthalpy 0.205721 Eh
Thermal correction to Gibbs Free Energy 0.157860 Eh
Sum of electronic and zero-point Energies -312.545720 Eh
Sum of electronic and thermal Energies -312.535429 Eh
Sum of electronic and thermal Enthalpies -312.534485 Eh
Sum of electronic and thermal Free Energies -312.582346 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0998 -0.1588 -0.0074 0.1877

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.5480 -50.8084 -50.8812 2.4159 0.0297 0.0027

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