GENERAL INFO

Title: 000033785
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21654
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 16 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: -807.794776438 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6024 -2.9637 -0.1319 3.9463

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.9888 -107.2479 -120.5949 16.0802 1.0885 1.7154

JOB |

Energies

Energy Value Units
SCF Done: -807.794748628 Eh
Zero-point correction 0.291992 Eh
Thermal correction to Energy 0.307477 Eh
Thermal correction to Enthalpy 0.308421 Eh
Thermal correction to Gibbs Free Energy 0.249357 Eh
Sum of electronic and zero-point Energies -807.502757 Eh
Sum of electronic and thermal Energies -807.487272 Eh
Sum of electronic and thermal Enthalpies -807.486327 Eh
Sum of electronic and thermal Free Energies -807.545392 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5397 -3.0193 -0.0809 3.9462

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.8917 -107.7505 -120.6277 15.9261 0.8964 1.6312

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