GENERAL INFO

Title: 000084690
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54721
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: -585.128859031 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2503 -0.1580 0.1468 0.3304

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9293 -94.5284 -91.9831 1.0023 -0.1678 1.0546

JOB |

Energies

Energy Value Units
SCF Done: -585.128859935 Eh
Zero-point correction 0.350054 Eh
Thermal correction to Energy 0.365332 Eh
Thermal correction to Enthalpy 0.366276 Eh
Thermal correction to Gibbs Free Energy 0.309520 Eh
Sum of electronic and zero-point Energies -584.778806 Eh
Sum of electronic and thermal Energies -584.763528 Eh
Sum of electronic and thermal Enthalpies -584.762584 Eh
Sum of electronic and thermal Free Energies -584.819340 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2393 0.1717 -0.1508 0.3309

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.0691 -94.4280 -91.9769 -0.9838 0.1539 1.0225

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