GENERAL INFO

Title: 000081187
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50151
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 22
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: -583.988053080 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2385 -0.3018 0.0608 0.3894

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5334 -89.3363 -96.2797 0.2163 -0.2540 -0.2254

JOB |

Energies

Energy Value Units
SCF Done: -583.988078698 Eh
Zero-point correction 0.326480 Eh
Thermal correction to Energy 0.342373 Eh
Thermal correction to Enthalpy 0.343318 Eh
Thermal correction to Gibbs Free Energy 0.283440 Eh
Sum of electronic and zero-point Energies -583.661599 Eh
Sum of electronic and thermal Energies -583.645705 Eh
Sum of electronic and thermal Enthalpies -583.644761 Eh
Sum of electronic and thermal Free Energies -583.704639 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2111 0.3210 0.0612 0.3891

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5334 -89.3867 -96.2800 0.0854 0.2597 0.2034

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