GENERAL INFO

Title: 000031253
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20316
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: -390.046361141 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3314 0.1397 -0.1203 0.3792

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.6098 -61.7931 -60.0059 2.6601 1.1359 -0.9551

JOB |

Energies

Energy Value Units
SCF Done: -390.046334695 Eh
Zero-point correction 0.227478 Eh
Thermal correction to Energy 0.239920 Eh
Thermal correction to Enthalpy 0.240864 Eh
Thermal correction to Gibbs Free Energy 0.187048 Eh
Sum of electronic and zero-point Energies -389.818856 Eh
Sum of electronic and thermal Energies -389.806414 Eh
Sum of electronic and thermal Enthalpies -389.805470 Eh
Sum of electronic and thermal Free Energies -389.859286 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3264 0.1776 0.0725 0.3786

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.3316 -61.4677 -60.6659 -2.4248 1.8060 1.4145

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