GENERAL INFO

Title: 000176483
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106781
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 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: -733.838675314 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9427 -0.9384 0.0087 1.3302

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8867 -99.5419 -117.6251 -0.3428 0.5463 -0.2071

JOB |

Energies

Energy Value Units
SCF Done: -733.838674314 Eh
Zero-point correction 0.309450 Eh
Thermal correction to Energy 0.324924 Eh
Thermal correction to Enthalpy 0.325868 Eh
Thermal correction to Gibbs Free Energy 0.267526 Eh
Sum of electronic and zero-point Energies -733.529224 Eh
Sum of electronic and thermal Energies -733.513750 Eh
Sum of electronic and thermal Enthalpies -733.512806 Eh
Sum of electronic and thermal Free Energies -733.571149 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9338 0.9472 0.0017 1.3302

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.0069 -99.7337 -117.6233 -0.4938 -0.5910 0.1285

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