GENERAL INFO

Title: 000190183
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116596
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: -733.839015874 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0164 0.2463 -0.0865 1.0494

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5059 -100.9852 -118.5552 -0.2778 0.6872 -1.4686

JOB |

Energies

Energy Value Units
SCF Done: -733.839016697 Eh
Zero-point correction 0.310299 Eh
Thermal correction to Energy 0.325136 Eh
Thermal correction to Enthalpy 0.326080 Eh
Thermal correction to Gibbs Free Energy 0.269223 Eh
Sum of electronic and zero-point Energies -733.528717 Eh
Sum of electronic and thermal Energies -733.513880 Eh
Sum of electronic and thermal Enthalpies -733.512936 Eh
Sum of electronic and thermal Free Energies -733.569793 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0197 -0.2314 -0.0883 1.0494

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7649 -101.0524 -118.5196 -0.1503 -0.6956 1.6498

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