GENERAL INFO

Title: 000090805
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60450
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 24
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: -585.129960872 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8508 0.1595 0.4164 0.9605

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9895 -94.0105 -93.1968 -0.1268 -1.0059 -0.4643

JOB |

Energies

Energy Value Units
SCF Done: -585.129969815 Eh
Zero-point correction 0.349691 Eh
Thermal correction to Energy 0.365610 Eh
Thermal correction to Enthalpy 0.366554 Eh
Thermal correction to Gibbs Free Energy 0.307250 Eh
Sum of electronic and zero-point Energies -584.780279 Eh
Sum of electronic and thermal Energies -584.764360 Eh
Sum of electronic and thermal Enthalpies -584.763416 Eh
Sum of electronic and thermal Free Energies -584.822720 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8526 -0.1153 0.4280 0.9609

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.0234 -93.9882 -93.2629 -0.0690 1.0862 0.4404

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