GENERAL INFO

Title: 000016688
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12241
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 18
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: -391.286253906 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3168 0.1597 0.0344 0.3565

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.2558 -62.9039 -65.6324 -0.7991 -0.1731 0.1069

JOB |

Energies

Energy Value Units
SCF Done: -391.286245696 Eh
Zero-point correction 0.253896 Eh
Thermal correction to Energy 0.264933 Eh
Thermal correction to Enthalpy 0.265877 Eh
Thermal correction to Gibbs Free Energy 0.218542 Eh
Sum of electronic and zero-point Energies -391.032350 Eh
Sum of electronic and thermal Energies -391.021313 Eh
Sum of electronic and thermal Enthalpies -391.020368 Eh
Sum of electronic and thermal Free Energies -391.067704 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3142 -0.1609 -0.0500 0.3566

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.2897 -62.9532 -65.6135 0.8270 0.2054 0.2668

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