GENERAL INFO

Title: 000070162
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47319
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 18
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: -581.602561480 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5070 0.3765 0.0000 0.6315

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5407 -82.6701 -96.2703 0.7466 0.0002 -0.0008

JOB |

Energies

Energy Value Units
SCF Done: -581.602554626 Eh
Zero-point correction 0.282761 Eh
Thermal correction to Energy 0.297069 Eh
Thermal correction to Enthalpy 0.298013 Eh
Thermal correction to Gibbs Free Energy 0.242405 Eh
Sum of electronic and zero-point Energies -581.319794 Eh
Sum of electronic and thermal Energies -581.305485 Eh
Sum of electronic and thermal Enthalpies -581.304541 Eh
Sum of electronic and thermal Free Energies -581.360150 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4931 0.3946 0.0000 0.6315

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6493 -82.7467 -96.2698 0.8178 0.0002 -0.0008

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