GENERAL INFO

Title: 000140253
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72864
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: -312.766265593 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0118 0.4980 -0.1599 1.1390

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.9084 -48.7604 -53.4721 0.0267 -1.0170 -2.0361

JOB |

Energies

Energy Value Units
SCF Done: -312.766209436 Eh
Zero-point correction 0.194809 Eh
Thermal correction to Energy 0.205269 Eh
Thermal correction to Enthalpy 0.206213 Eh
Thermal correction to Gibbs Free Energy 0.158377 Eh
Sum of electronic and zero-point Energies -312.571401 Eh
Sum of electronic and thermal Energies -312.560940 Eh
Sum of electronic and thermal Enthalpies -312.559996 Eh
Sum of electronic and thermal Free Energies -312.607832 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0193 0.5063 -0.0510 1.1392

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.1164 -48.1228 -54.1240 0.2740 -0.9773 -0.8454

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