GENERAL INFO

Title: 000011447
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7213
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: -315.194178459 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0870 -0.0603 0.1361 0.1724

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.2966 -54.0744 -54.2199 0.2179 0.1978 0.1984

JOB |

Energies

Energy Value Units
SCF Done: -315.194200611 Eh
Zero-point correction 0.240764 Eh
Thermal correction to Energy 0.252014 Eh
Thermal correction to Enthalpy 0.252958 Eh
Thermal correction to Gibbs Free Energy 0.204342 Eh
Sum of electronic and zero-point Energies -314.953437 Eh
Sum of electronic and thermal Energies -314.942187 Eh
Sum of electronic and thermal Enthalpies -314.941243 Eh
Sum of electronic and thermal Free Energies -314.989859 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0892 -0.0698 -0.1300 0.1724

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.2823 -54.1055 -54.1967 -0.2201 0.2400 -0.1991

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