GENERAL INFO

Title: 000106778
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86354
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: -585.109648368 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0939 0.0597 0.3146 0.3337

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4106 -94.1215 -90.1015 0.0192 0.9033 -0.6724

JOB |

Energies

Energy Value Units
SCF Done: -585.109603136 Eh
Zero-point correction 0.346918 Eh
Thermal correction to Energy 0.363954 Eh
Thermal correction to Enthalpy 0.364898 Eh
Thermal correction to Gibbs Free Energy 0.303178 Eh
Sum of electronic and zero-point Energies -584.762685 Eh
Sum of electronic and thermal Energies -584.745649 Eh
Sum of electronic and thermal Enthalpies -584.744705 Eh
Sum of electronic and thermal Free Energies -584.806425 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0887 0.0586 0.3163 0.3337

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4206 -94.1006 -90.1380 -0.0511 0.8998 -0.7003

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