GENERAL INFO

Title: 000145479
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79308
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -505.432174087 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7331 0.7814 -0.3216 1.1187

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1023 -79.7687 -78.7918 1.0327 0.7478 -0.4145

JOB |

Energies

Energy Value Units
SCF Done: -505.432188714 Eh
Zero-point correction 0.272868 Eh
Thermal correction to Energy 0.284386 Eh
Thermal correction to Enthalpy 0.285330 Eh
Thermal correction to Gibbs Free Energy 0.235932 Eh
Sum of electronic and zero-point Energies -505.159320 Eh
Sum of electronic and thermal Energies -505.147803 Eh
Sum of electronic and thermal Enthalpies -505.146859 Eh
Sum of electronic and thermal Free Energies -505.196257 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8625 -0.6623 -0.2647 1.1192

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.4023 -79.4418 -78.8835 1.0863 -0.8543 0.3585

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