GENERAL INFO

Title: 000169283
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102874
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 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: -732.614638404 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1853 -0.1834 0.0734 0.2709

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8395 -109.5617 -102.4096 4.3831 2.9266 -1.8958

JOB |

Energies

Energy Value Units
SCF Done: -732.614596265 Eh
Zero-point correction 0.285519 Eh
Thermal correction to Energy 0.300807 Eh
Thermal correction to Enthalpy 0.301751 Eh
Thermal correction to Gibbs Free Energy 0.240152 Eh
Sum of electronic and zero-point Energies -732.329077 Eh
Sum of electronic and thermal Energies -732.313790 Eh
Sum of electronic and thermal Enthalpies -732.312845 Eh
Sum of electronic and thermal Free Energies -732.374444 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1919 -0.1898 -0.0196 0.2706

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1769 -107.8786 -104.7599 -2.7910 3.9341 4.0065

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