GENERAL INFO

Title: 000018178
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15678
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: -618.453846055 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0359 -0.6825 -0.0468 0.6851

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2350 -92.1194 -91.0443 -0.8772 3.7063 1.0242

JOB |

Energies

Energy Value Units
SCF Done: -618.453851341 Eh
Zero-point correction 0.270056 Eh
Thermal correction to Energy 0.282730 Eh
Thermal correction to Enthalpy 0.283675 Eh
Thermal correction to Gibbs Free Energy 0.230354 Eh
Sum of electronic and zero-point Energies -618.183796 Eh
Sum of electronic and thermal Energies -618.171121 Eh
Sum of electronic and thermal Enthalpies -618.170177 Eh
Sum of electronic and thermal Free Energies -618.223498 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0266 0.6845 -0.0082 0.6851

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2024 -92.0577 -91.2171 -0.6849 -3.7509 -1.0391

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