GENERAL INFO

Title: 000139833
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74150
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: -390.013327635 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2842 0.0810 0.0682 0.3033

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.6850 -62.5035 -61.5188 -0.1331 -0.8220 0.0423

JOB |

Energies

Energy Value Units
SCF Done: -390.013293649 Eh
Zero-point correction 0.225528 Eh
Thermal correction to Energy 0.238847 Eh
Thermal correction to Enthalpy 0.239791 Eh
Thermal correction to Gibbs Free Energy 0.186543 Eh
Sum of electronic and zero-point Energies -389.787766 Eh
Sum of electronic and thermal Energies -389.774447 Eh
Sum of electronic and thermal Enthalpies -389.773503 Eh
Sum of electronic and thermal Free Energies -389.826750 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2800 0.0372 0.1108 0.3034

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.6105 -62.0221 -62.0634 -0.0537 0.5940 0.4243

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