GENERAL INFO

Title: 000143501
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77893
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 20
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: -582.720013806 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8736 0.0026 -0.0012 0.8736

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.5506 -93.5655 -87.2571 -4.0301 -1.9246 -3.2951

JOB |

Energies

Energy Value Units
SCF Done: -582.719946021 Eh
Zero-point correction 0.302953 Eh
Thermal correction to Energy 0.318785 Eh
Thermal correction to Enthalpy 0.319729 Eh
Thermal correction to Gibbs Free Energy 0.256289 Eh
Sum of electronic and zero-point Energies -582.416993 Eh
Sum of electronic and thermal Energies -582.401161 Eh
Sum of electronic and thermal Enthalpies -582.400217 Eh
Sum of electronic and thermal Free Energies -582.463657 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8736 -0.0073 -0.0001 0.8737

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2479 -89.5888 -91.2002 -3.0591 -3.3272 -4.4765

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