GENERAL INFO

Title: 000178978
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104221
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 16
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: -618.438761923 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4640 -0.2630 -0.3573 0.6420

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0151 -87.4128 -98.5666 -0.5635 -0.7320 -0.7891

JOB |

Energies

Energy Value Units
SCF Done: -618.438772054 Eh
Zero-point correction 0.269816 Eh
Thermal correction to Energy 0.282471 Eh
Thermal correction to Enthalpy 0.283415 Eh
Thermal correction to Gibbs Free Energy 0.230673 Eh
Sum of electronic and zero-point Energies -618.168956 Eh
Sum of electronic and thermal Energies -618.156301 Eh
Sum of electronic and thermal Enthalpies -618.155357 Eh
Sum of electronic and thermal Free Energies -618.208099 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4627 -0.2748 0.3496 0.6418

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1164 -87.5032 -98.5107 0.6404 -0.6631 1.2660

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