GENERAL INFO

Title: 000092221
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60153
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: -390.082985743 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4593 0.5737 0.1456 0.7492

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.5985 -62.6559 -63.9488 -0.9053 0.9391 0.1069

JOB |

Energies

Energy Value Units
SCF Done: -390.082966747 Eh
Zero-point correction 0.232917 Eh
Thermal correction to Energy 0.242527 Eh
Thermal correction to Enthalpy 0.243471 Eh
Thermal correction to Gibbs Free Energy 0.199317 Eh
Sum of electronic and zero-point Energies -389.850050 Eh
Sum of electronic and thermal Energies -389.840440 Eh
Sum of electronic and thermal Enthalpies -389.839496 Eh
Sum of electronic and thermal Free Energies -389.883649 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4338 -0.6015 0.1086 0.7495

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.4423 -62.7745 -64.0057 -0.8079 -0.9107 -0.1292

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