GENERAL INFO

Title: 000086608
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58463
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: -585.102074275 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1983 0.2863 0.0615 0.3537

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7254 -92.2864 -93.2104 0.7179 -0.1891 0.4715

JOB |

Energies

Energy Value Units
SCF Done: -585.102115638 Eh
Zero-point correction 0.347064 Eh
Thermal correction to Energy 0.363892 Eh
Thermal correction to Enthalpy 0.364836 Eh
Thermal correction to Gibbs Free Energy 0.302460 Eh
Sum of electronic and zero-point Energies -584.755051 Eh
Sum of electronic and thermal Energies -584.738224 Eh
Sum of electronic and thermal Enthalpies -584.737280 Eh
Sum of electronic and thermal Free Energies -584.799656 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1972 -0.2918 -0.0395 0.3544

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7588 -92.2306 -93.2775 -0.6744 0.2499 0.3897

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