GENERAL INFO

Title: 000156447
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95577
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: -585.117896019 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3088 0.5064 0.0923 0.6003

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.3735 -95.3574 -93.9750 1.4854 1.8315 -0.0966

JOB |

Energies

Energy Value Units
SCF Done: -585.117788983 Eh
Zero-point correction 0.349776 Eh
Thermal correction to Energy 0.364969 Eh
Thermal correction to Enthalpy 0.365913 Eh
Thermal correction to Gibbs Free Energy 0.309646 Eh
Sum of electronic and zero-point Energies -584.768013 Eh
Sum of electronic and thermal Energies -584.752820 Eh
Sum of electronic and thermal Enthalpies -584.751876 Eh
Sum of electronic and thermal Free Energies -584.808143 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2527 0.5339 -0.1074 0.6004

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.0295 -95.6376 -94.0515 -1.3363 1.8350 0.3233

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