GENERAL INFO

Title: 000009238
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8170
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: -390.127577272 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0002 -0.0001 0.0002

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.5078 -62.5019 -62.5005 0.0033 0.0008 0.0017

JOB |

Energies

Energy Value Units
SCF Done: -390.127614959 Eh
Zero-point correction 0.238642 Eh
Thermal correction to Energy 0.245920 Eh
Thermal correction to Enthalpy 0.246864 Eh
Thermal correction to Gibbs Free Energy 0.207625 Eh
Sum of electronic and zero-point Energies -389.888973 Eh
Sum of electronic and thermal Energies -389.881695 Eh
Sum of electronic and thermal Enthalpies -389.880751 Eh
Sum of electronic and thermal Free Energies -389.919990 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0002 -0.0002 0.0003

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.4985 -62.5017 -62.5090 -0.0001 -0.0009 -0.0001

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