GENERAL INFO

Title: 000010099
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7861
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: -585.155262659 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0462 0.2177 0.0959 0.2423

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8991 -94.5922 -93.8408 -0.0270 0.3609 1.1268

JOB |

Energies

Energy Value Units
SCF Done: -585.155166047 Eh
Zero-point correction 0.351214 Eh
Thermal correction to Energy 0.365868 Eh
Thermal correction to Enthalpy 0.366812 Eh
Thermal correction to Gibbs Free Energy 0.312192 Eh
Sum of electronic and zero-point Energies -584.803952 Eh
Sum of electronic and thermal Energies -584.789298 Eh
Sum of electronic and thermal Enthalpies -584.788354 Eh
Sum of electronic and thermal Free Energies -584.842974 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0320 0.2214 0.0932 0.2424

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.9179 -94.5697 -93.8600 -0.1325 0.4399 1.1078

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