GENERAL INFO

Title: 000138170
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70402
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: -312.781041154 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0593 0.2804 -0.0703 0.2951

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.0737 -50.5771 -51.7545 0.5757 0.2140 -0.1778

JOB |

Energies

Energy Value Units
SCF Done: -312.781016265 Eh
Zero-point correction 0.197621 Eh
Thermal correction to Energy 0.206414 Eh
Thermal correction to Enthalpy 0.207358 Eh
Thermal correction to Gibbs Free Energy 0.164473 Eh
Sum of electronic and zero-point Energies -312.583395 Eh
Sum of electronic and thermal Energies -312.574603 Eh
Sum of electronic and thermal Enthalpies -312.573658 Eh
Sum of electronic and thermal Free Energies -312.616543 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0521 -0.2820 0.0692 0.2949

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.0486 -50.6257 -51.7579 -0.5857 -0.1927 -0.1831

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