GENERAL INFO

Title: 000175694
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107020
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: -313.978425708 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0387 -0.0105 0.0961 0.1041

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.1171 -54.5717 -50.8575 0.3351 0.3837 0.2303

JOB |

Energies

Energy Value Units
SCF Done: -313.978415218 Eh
Zero-point correction 0.217515 Eh
Thermal correction to Energy 0.228378 Eh
Thermal correction to Enthalpy 0.229323 Eh
Thermal correction to Gibbs Free Energy 0.181009 Eh
Sum of electronic and zero-point Energies -313.760900 Eh
Sum of electronic and thermal Energies -313.750037 Eh
Sum of electronic and thermal Enthalpies -313.749093 Eh
Sum of electronic and thermal Free Energies -313.797406 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0392 0.0070 -0.0961 0.1040

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.1081 -54.5689 -50.8681 -0.2772 -0.3764 0.3326

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