GENERAL INFO

Title: 000011412
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7238
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: -315.193095332 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.1051 0.0002 0.1051

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.1807 -54.7678 -54.2496 0.0008 -0.4013 -0.0010

JOB |

Energies

Energy Value Units
SCF Done: -315.193129285 Eh
Zero-point correction 0.241431 Eh
Thermal correction to Energy 0.252466 Eh
Thermal correction to Enthalpy 0.253411 Eh
Thermal correction to Gibbs Free Energy 0.205800 Eh
Sum of electronic and zero-point Energies -314.951698 Eh
Sum of electronic and thermal Energies -314.940663 Eh
Sum of electronic and thermal Enthalpies -314.939719 Eh
Sum of electronic and thermal Free Energies -314.987329 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -0.0002 0.1051 0.1051

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.2258 -54.2038 -54.7687 0.4024 0.0009 0.0012

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