GENERAL INFO

Title: 000011215
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7389
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: -315.192135745 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0804 -0.0488 0.0260 0.0976

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.4489 -54.5903 -54.6170 -0.2558 0.3087 -0.1614

JOB |

Energies

Energy Value Units
SCF Done: -315.192097546 Eh
Zero-point correction 0.240611 Eh
Thermal correction to Energy 0.251639 Eh
Thermal correction to Enthalpy 0.252583 Eh
Thermal correction to Gibbs Free Energy 0.205628 Eh
Sum of electronic and zero-point Energies -314.951487 Eh
Sum of electronic and thermal Energies -314.940458 Eh
Sum of electronic and thermal Enthalpies -314.939514 Eh
Sum of electronic and thermal Free Energies -314.986469 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0834 0.0436 -0.0252 0.0975

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.4860 -54.5572 -54.6145 0.2616 -0.2980 -0.1820

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