GENERAL INFO

Title: 000156543
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95508
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: -585.098971400 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3952 -0.7286 0.2538 0.8668

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.4717 -96.5328 -91.8544 2.0834 -1.4172 0.2177

JOB |

Energies

Energy Value Units
SCF Done: -585.098786211 Eh
Zero-point correction 0.347465 Eh
Thermal correction to Energy 0.364360 Eh
Thermal correction to Enthalpy 0.365304 Eh
Thermal correction to Gibbs Free Energy 0.303964 Eh
Sum of electronic and zero-point Energies -584.751321 Eh
Sum of electronic and thermal Energies -584.734426 Eh
Sum of electronic and thermal Enthalpies -584.733482 Eh
Sum of electronic and thermal Free Energies -584.794822 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3435 0.7767 0.1705 0.8662

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1740 -96.7872 -91.9087 1.9628 1.1932 0.2185

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