GENERAL INFO

Title: 000137590
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70889
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: -312.766979050 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.2325 -0.0001 0.2325

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.8093 -48.4547 -52.7415 -0.0001 -0.3893 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -312.766978770 Eh
Zero-point correction 0.193870 Eh
Thermal correction to Energy 0.204716 Eh
Thermal correction to Enthalpy 0.205660 Eh
Thermal correction to Gibbs Free Energy 0.158041 Eh
Sum of electronic and zero-point Energies -312.573108 Eh
Sum of electronic and thermal Energies -312.562263 Eh
Sum of electronic and thermal Enthalpies -312.561318 Eh
Sum of electronic and thermal Free Energies -312.608938 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.2325 0.0001 0.2325

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.7935 -48.4746 -52.7573 0.0001 -0.2701 0.0000

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