GENERAL INFO

Title: 000103501
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83675
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: -585.143237577 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1173 -0.1717 0.0341 0.2107

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.4387 -92.6262 -95.4357 -0.0397 -1.7290 -0.0865

JOB |

Energies

Energy Value Units
SCF Done: -585.143283963 Eh
Zero-point correction 0.349555 Eh
Thermal correction to Energy 0.365710 Eh
Thermal correction to Enthalpy 0.366654 Eh
Thermal correction to Gibbs Free Energy 0.307260 Eh
Sum of electronic and zero-point Energies -584.793729 Eh
Sum of electronic and thermal Energies -584.777574 Eh
Sum of electronic and thermal Enthalpies -584.776630 Eh
Sum of electronic and thermal Free Energies -584.836024 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1180 0.1724 0.0271 0.2107

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.4140 -92.6423 -95.4665 0.0034 1.6869 -0.0185

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