GENERAL INFO

Title: 000026049
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17214
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -390.064284892 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0169 -0.1790 -0.0779 0.1960

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.7105 -60.8340 -62.8449 -0.8539 0.8445 0.7769

JOB |

Energies

Energy Value Units
SCF Done: -390.064296692 Eh
Zero-point correction 0.230481 Eh
Thermal correction to Energy 0.241290 Eh
Thermal correction to Enthalpy 0.242234 Eh
Thermal correction to Gibbs Free Energy 0.195255 Eh
Sum of electronic and zero-point Energies -389.833816 Eh
Sum of electronic and thermal Energies -389.823007 Eh
Sum of electronic and thermal Enthalpies -389.822063 Eh
Sum of electronic and thermal Free Energies -389.869041 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0149 -0.1825 -0.0703 0.1961

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.7296 -60.7886 -62.8768 -0.8339 0.8957 0.6822

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