GENERAL INFO

Title: 000012860
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10478
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: -585.181925069 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0421 -0.0398 0.0000 0.0579

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1229 -88.9358 -98.1328 0.0163 0.0001 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -585.181924460 Eh
Zero-point correction 0.347218 Eh
Thermal correction to Energy 0.365044 Eh
Thermal correction to Enthalpy 0.365988 Eh
Thermal correction to Gibbs Free Energy 0.301707 Eh
Sum of electronic and zero-point Energies -584.834706 Eh
Sum of electronic and thermal Energies -584.816881 Eh
Sum of electronic and thermal Enthalpies -584.815937 Eh
Sum of electronic and thermal Free Energies -584.880218 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0420 -0.0398 0.0000 0.0579

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1210 -88.9340 -98.1328 -0.0160 0.0001 -0.0004

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