GENERAL INFO

Title: 000028237
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18022
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: -585.134420253 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3131 -0.7626 0.8786 1.2048

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6519 -96.6104 -93.3252 -1.4030 -1.2286 -0.3492

JOB |

Energies

Energy Value Units
SCF Done: -585.134485474 Eh
Zero-point correction 0.350519 Eh
Thermal correction to Energy 0.364959 Eh
Thermal correction to Enthalpy 0.365903 Eh
Thermal correction to Gibbs Free Energy 0.311059 Eh
Sum of electronic and zero-point Energies -584.783966 Eh
Sum of electronic and thermal Energies -584.769526 Eh
Sum of electronic and thermal Enthalpies -584.768582 Eh
Sum of electronic and thermal Free Energies -584.823426 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3250 -0.7568 -0.8793 1.2048

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.5655 -96.7070 -93.3224 1.3014 -1.2064 0.3826

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