GENERAL INFO

Title: 000093081
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59540
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: -585.123215953 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7294 -0.6497 -0.6307 1.1627

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4769 -95.0870 -92.9277 0.4107 2.6462 -1.1007

JOB |

Energies

Energy Value Units
SCF Done: -585.123209368 Eh
Zero-point correction 0.350059 Eh
Thermal correction to Energy 0.365616 Eh
Thermal correction to Enthalpy 0.366561 Eh
Thermal correction to Gibbs Free Energy 0.308643 Eh
Sum of electronic and zero-point Energies -584.773150 Eh
Sum of electronic and thermal Energies -584.757593 Eh
Sum of electronic and thermal Enthalpies -584.756649 Eh
Sum of electronic and thermal Free Energies -584.814566 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7203 0.6478 0.6449 1.1638

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7519 -95.0105 -92.8949 -0.3915 -2.5404 -1.4118

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