GENERAL INFO

Title: 000143158
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75831
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: -312.732182470 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 -0.6242 -0.0006 0.6242

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.3899 -50.8877 -51.8814 -0.0009 -0.0009 0.0010

JOB |

Energies

Energy Value Units
SCF Done: -312.732182471 Eh
Zero-point correction 0.193312 Eh
Thermal correction to Energy 0.203819 Eh
Thermal correction to Enthalpy 0.204763 Eh
Thermal correction to Gibbs Free Energy 0.158900 Eh
Sum of electronic and zero-point Energies -312.538871 Eh
Sum of electronic and thermal Energies -312.528363 Eh
Sum of electronic and thermal Enthalpies -312.527419 Eh
Sum of electronic and thermal Free Energies -312.573283 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.6242 0.0000 0.6242

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.3899 -50.9423 -51.8814 0.0000 0.0000 -0.0001

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