GENERAL INFO

Title: 000011142
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7433
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: -390.078341736 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9245 -0.3329 -0.1622 0.9960

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.9244 -60.7231 -64.9402 0.5937 -0.3323 1.3355

JOB |

Energies

Energy Value Units
SCF Done: -390.078346746 Eh
Zero-point correction 0.231121 Eh
Thermal correction to Energy 0.241867 Eh
Thermal correction to Enthalpy 0.242812 Eh
Thermal correction to Gibbs Free Energy 0.195149 Eh
Sum of electronic and zero-point Energies -389.847226 Eh
Sum of electronic and thermal Energies -389.836479 Eh
Sum of electronic and thermal Enthalpies -389.835535 Eh
Sum of electronic and thermal Free Energies -389.883198 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9222 -0.3469 0.1461 0.9961

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.1048 -60.6992 -65.0038 -0.6695 -0.3112 -1.2414

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