GENERAL INFO

Title: 000093022
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59580
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -619.646855136 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4748 0.4465 -0.0420 0.6532

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1159 -91.7957 -93.3948 3.1084 2.3773 0.6342

JOB |

Energies

Energy Value Units
SCF Done: -619.646840779 Eh
Zero-point correction 0.287849 Eh
Thermal correction to Energy 0.303391 Eh
Thermal correction to Enthalpy 0.304335 Eh
Thermal correction to Gibbs Free Energy 0.242741 Eh
Sum of electronic and zero-point Energies -619.358992 Eh
Sum of electronic and thermal Energies -619.343450 Eh
Sum of electronic and thermal Enthalpies -619.342505 Eh
Sum of electronic and thermal Free Energies -619.404100 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4909 0.4252 0.0723 0.6534

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6140 -92.4740 -93.2773 2.1345 3.0544 0.7693

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