GENERAL INFO

Title: 000190188
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116591
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: -733.840182549 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9907 -0.3668 0.0775 1.0593

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.9755 -100.5146 -118.7042 -0.6944 0.8306 0.2658

JOB |

Energies

Energy Value Units
SCF Done: -733.840171398 Eh
Zero-point correction 0.310257 Eh
Thermal correction to Energy 0.325100 Eh
Thermal correction to Enthalpy 0.326044 Eh
Thermal correction to Gibbs Free Energy 0.269065 Eh
Sum of electronic and zero-point Energies -733.529914 Eh
Sum of electronic and thermal Energies -733.515071 Eh
Sum of electronic and thermal Enthalpies -733.514127 Eh
Sum of electronic and thermal Free Energies -733.571106 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9929 -0.3599 -0.0806 1.0592

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2748 -100.5589 -118.6809 0.6060 0.9622 -0.4639

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