GENERAL INFO

Title: 000008125
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5531
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: -313.972201117 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5375 0.1385 0.1151 0.5668

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.6099 -53.9982 -50.6142 1.0592 -0.1228 -0.3266

JOB |

Energies

Energy Value Units
SCF Done: -313.972195503 Eh
Zero-point correction 0.218077 Eh
Thermal correction to Energy 0.228916 Eh
Thermal correction to Enthalpy 0.229860 Eh
Thermal correction to Gibbs Free Energy 0.180947 Eh
Sum of electronic and zero-point Energies -313.754119 Eh
Sum of electronic and thermal Energies -313.743279 Eh
Sum of electronic and thermal Enthalpies -313.742335 Eh
Sum of electronic and thermal Free Energies -313.791249 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5377 0.0877 -0.1571 0.5670

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.7394 -53.3079 -51.2961 -1.0118 0.2755 1.3978

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