GENERAL INFO

Title: 000105050
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86900
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: -390.064295650 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0161 -0.1790 0.0761 0.1952

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.6742 -60.8473 -62.8684 -0.8550 -0.8234 -0.7847

JOB |

Energies

Energy Value Units
SCF Done: -390.064294597 Eh
Zero-point correction 0.230468 Eh
Thermal correction to Energy 0.241278 Eh
Thermal correction to Enthalpy 0.242222 Eh
Thermal correction to Gibbs Free Energy 0.195240 Eh
Sum of electronic and zero-point Energies -389.833827 Eh
Sum of electronic and thermal Energies -389.823017 Eh
Sum of electronic and thermal Enthalpies -389.822072 Eh
Sum of electronic and thermal Free Energies -389.869055 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0155 -0.1818 -0.0697 0.1953

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.7322 -60.7892 -62.8735 0.8366 -0.8919 0.6836

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