GENERAL INFO

Title: 000020536
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13786
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 12 O 1
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: -805.388971283 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2818 3.1114 -0.4185 4.5416

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.4488 -108.4317 -120.8239 -16.1374 0.8394 3.4064

JOB |

Energies

Energy Value Units
SCF Done: -805.388968601 Eh
Zero-point correction 0.246336 Eh
Thermal correction to Energy 0.260729 Eh
Thermal correction to Enthalpy 0.261674 Eh
Thermal correction to Gibbs Free Energy 0.205165 Eh
Sum of electronic and zero-point Energies -805.142633 Eh
Sum of electronic and thermal Energies -805.128239 Eh
Sum of electronic and thermal Enthalpies -805.127295 Eh
Sum of electronic and thermal Free Energies -805.183804 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4168 2.9772 -0.2944 4.5415

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.6568 -107.1262 -120.6619 -16.0587 0.8822 3.1038

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