GENERAL INFO

Title: 000010657
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7468
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: -585.145202808 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0197 -0.3532 -0.2159 0.4144

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0165 -91.5002 -95.6070 -0.7253 0.3136 0.5713

JOB |

Energies

Energy Value Units
SCF Done: -585.145104674 Eh
Zero-point correction 0.349323 Eh
Thermal correction to Energy 0.365356 Eh
Thermal correction to Enthalpy 0.366301 Eh
Thermal correction to Gibbs Free Energy 0.307534 Eh
Sum of electronic and zero-point Energies -584.795781 Eh
Sum of electronic and thermal Energies -584.779748 Eh
Sum of electronic and thermal Enthalpies -584.778804 Eh
Sum of electronic and thermal Free Energies -584.837571 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0757 -0.3409 -0.2230 0.4143

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7559 -91.8173 -95.5767 -0.9107 0.2051 0.6899

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