GENERAL INFO

Title: 000023204
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16237
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: -585.096529130 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0756 -0.1335 -0.1417 0.2088

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5143 -94.6136 -92.6688 0.4010 0.3478 -2.1863

JOB |

Energies

Energy Value Units
SCF Done: -585.096517023 Eh
Zero-point correction 0.346708 Eh
Thermal correction to Energy 0.363602 Eh
Thermal correction to Enthalpy 0.364546 Eh
Thermal correction to Gibbs Free Energy 0.304318 Eh
Sum of electronic and zero-point Energies -584.749809 Eh
Sum of electronic and thermal Energies -584.732915 Eh
Sum of electronic and thermal Enthalpies -584.731971 Eh
Sum of electronic and thermal Free Energies -584.792199 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0714 0.1321 0.1453 0.2090

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.4904 -94.5627 -92.7400 -0.3229 -0.3100 -2.2184

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