GENERAL INFO

Title: 000143054
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75914
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 16
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: -313.978115484 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0541 0.0047 0.0178 0.0571

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.8252 -54.8170 -50.8398 -0.3879 0.0752 -0.1196

JOB |

Energies

Energy Value Units
SCF Done: -313.978114517 Eh
Zero-point correction 0.217421 Eh
Thermal correction to Energy 0.228429 Eh
Thermal correction to Enthalpy 0.229374 Eh
Thermal correction to Gibbs Free Energy 0.180555 Eh
Sum of electronic and zero-point Energies -313.760694 Eh
Sum of electronic and thermal Energies -313.749685 Eh
Sum of electronic and thermal Enthalpies -313.748741 Eh
Sum of electronic and thermal Free Energies -313.797559 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0539 -0.0059 0.0179 0.0571

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.8439 -54.7952 -50.8401 -0.4845 -0.0694 0.1310

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