GENERAL INFO

Title: 000011519
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7149
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 18
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: -315.195538675 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0103 -0.1094 0.0168 0.1112

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.4101 -54.3748 -53.6044 -0.0334 0.0490 -0.3468

JOB |

Energies

Energy Value Units
SCF Done: -315.195547360 Eh
Zero-point correction 0.240904 Eh
Thermal correction to Energy 0.252298 Eh
Thermal correction to Enthalpy 0.253242 Eh
Thermal correction to Gibbs Free Energy 0.203566 Eh
Sum of electronic and zero-point Energies -314.954643 Eh
Sum of electronic and thermal Energies -314.943249 Eh
Sum of electronic and thermal Enthalpies -314.942305 Eh
Sum of electronic and thermal Free Energies -314.991981 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0104 -0.1099 0.0126 0.1111

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.4107 -54.3423 -53.6320 -0.0331 0.0418 -0.3761

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