GENERAL INFO

Title: 000157246
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95117
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: -732.668901923 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6765 -0.0483 -0.0001 0.6783

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5429 -98.2249 -118.9325 0.4110 0.0006 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -732.668905789 Eh
Zero-point correction 0.286952 Eh
Thermal correction to Energy 0.301726 Eh
Thermal correction to Enthalpy 0.302670 Eh
Thermal correction to Gibbs Free Energy 0.245453 Eh
Sum of electronic and zero-point Energies -732.381954 Eh
Sum of electronic and thermal Energies -732.367180 Eh
Sum of electronic and thermal Enthalpies -732.366235 Eh
Sum of electronic and thermal Free Energies -732.423453 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6762 0.0530 0.0001 0.6783

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7649 -98.2180 -118.9325 -0.4280 -0.0006 -0.0003

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