GENERAL INFO

Title: 000118810
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92945
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 36
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: -744.500888008 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0782 -0.1226 -0.0464 0.1526

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.4049 -117.9924 -123.3489 4.3589 0.6650 1.0379

JOB |

Energies

Energy Value Units
SCF Done: -744.500863767 Eh
Zero-point correction 0.502001 Eh
Thermal correction to Energy 0.527741 Eh
Thermal correction to Enthalpy 0.528685 Eh
Thermal correction to Gibbs Free Energy 0.442057 Eh
Sum of electronic and zero-point Energies -743.998863 Eh
Sum of electronic and thermal Energies -743.973123 Eh
Sum of electronic and thermal Enthalpies -743.972179 Eh
Sum of electronic and thermal Free Energies -744.058807 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0748 0.1241 0.0479 0.1526

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.1857 -118.2915 -123.3109 -4.5699 -0.7663 1.1120

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