GENERAL INFO

Title: 000280943
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176215
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H18
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: -391.259791666 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1798 0.1204 -0.0049 0.2165

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.6436 -64.3182 -63.4179 3.5154 1.2738 -1.3995

JOB |

Energies

Energy Value Units
SCF Done: -391.259800633 Eh
Zero-point correction 0.249679 Eh
Thermal correction to Energy 0.262897 Eh
Thermal correction to Enthalpy 0.263842 Eh
Thermal correction to Gibbs Free Energy 0.209448 Eh
Sum of electronic and zero-point Energies -391.010121 Eh
Sum of electronic and thermal Energies -390.996903 Eh
Sum of electronic and thermal Enthalpies -390.995959 Eh
Sum of electronic and thermal Free Energies -391.050352 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1803 0.1185 -0.0131 0.2162

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.5124 -64.1433 -63.7363 -3.3593 1.4154 1.6755

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