GENERAL INFO

Title: 000187336
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111715
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 16 O 2
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: -882.909615030 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3407 0.5509 -1.4558 2.8110

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.9022 -112.2510 -126.1617 -7.3375 7.0897 -2.3000

JOB |

Energies

Energy Value Units
SCF Done: -882.909641920 Eh
Zero-point correction 0.294002 Eh
Thermal correction to Energy 0.310918 Eh
Thermal correction to Enthalpy 0.311862 Eh
Thermal correction to Gibbs Free Energy 0.250327 Eh
Sum of electronic and zero-point Energies -882.615640 Eh
Sum of electronic and thermal Energies -882.598724 Eh
Sum of electronic and thermal Enthalpies -882.597780 Eh
Sum of electronic and thermal Free Energies -882.659315 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3649 -0.6198 1.3871 2.8108

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.4368 -112.0939 -126.0736 7.4113 -6.6851 -1.9312

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