GENERAL INFO

Title: 000089532
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58015
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: -585.125032528 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0309 -0.0783 -0.0129 0.0852

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3198 -92.4689 -93.1922 0.2264 0.0042 0.3658

JOB |

Energies

Energy Value Units
SCF Done: -585.124997679 Eh
Zero-point correction 0.349385 Eh
Thermal correction to Energy 0.365283 Eh
Thermal correction to Enthalpy 0.366227 Eh
Thermal correction to Gibbs Free Energy 0.308078 Eh
Sum of electronic and zero-point Energies -584.775613 Eh
Sum of electronic and thermal Energies -584.759715 Eh
Sum of electronic and thermal Enthalpies -584.758771 Eh
Sum of electronic and thermal Free Energies -584.816919 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0266 -0.0800 0.0132 0.0853

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3473 -92.4516 -93.1819 -0.1800 -0.0130 -0.3685

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