GENERAL INFO

Title: 000015094
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8968
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: -585.139879083 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1232 -0.6429 -0.3519 0.7432

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.2428 -95.4569 -95.3727 -0.8470 0.2133 0.2650

JOB |

Energies

Energy Value Units
SCF Done: -585.139771724 Eh
Zero-point correction 0.350058 Eh
Thermal correction to Energy 0.365843 Eh
Thermal correction to Enthalpy 0.366787 Eh
Thermal correction to Gibbs Free Energy 0.308224 Eh
Sum of electronic and zero-point Energies -584.789714 Eh
Sum of electronic and thermal Energies -584.773929 Eh
Sum of electronic and thermal Enthalpies -584.772985 Eh
Sum of electronic and thermal Free Energies -584.831548 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0550 -0.6423 -0.3694 0.7430

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.4649 -95.2828 -95.3536 -1.4016 0.1492 0.2504

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