GENERAL INFO

Title: 000142802
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76088
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 26
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: -548.315599588 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0795 0.0302 -0.0044 0.0852

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.4501 -91.0122 -89.5215 -0.2028 -0.2529 -0.4068

JOB |

Energies

Energy Value Units
SCF Done: -548.315587084 Eh
Zero-point correction 0.370550 Eh
Thermal correction to Energy 0.385148 Eh
Thermal correction to Enthalpy 0.386092 Eh
Thermal correction to Gibbs Free Energy 0.329194 Eh
Sum of electronic and zero-point Energies -547.945037 Eh
Sum of electronic and thermal Energies -547.930440 Eh
Sum of electronic and thermal Enthalpies -547.929495 Eh
Sum of electronic and thermal Free Energies -547.986393 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0799 -0.0294 0.0038 0.0852

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.4488 -91.0031 -89.5286 0.1921 0.2719 -0.4121

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