GENERAL INFO

Title: 000139528
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74349
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: -312.768405601 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0052 0.0887 -0.0136 0.0898

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.3124 -54.1619 -48.0671 -1.0220 -0.5372 0.5996

JOB |

Energies

Energy Value Units
SCF Done: -312.768363398 Eh
Zero-point correction 0.194555 Eh
Thermal correction to Energy 0.205073 Eh
Thermal correction to Enthalpy 0.206017 Eh
Thermal correction to Gibbs Free Energy 0.158203 Eh
Sum of electronic and zero-point Energies -312.573809 Eh
Sum of electronic and thermal Energies -312.563290 Eh
Sum of electronic and thermal Enthalpies -312.562346 Eh
Sum of electronic and thermal Free Energies -312.610161 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0050 -0.0241 0.0863 0.0898

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.3216 -48.2894 -53.9349 0.4227 1.0834 1.3113

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