GENERAL INFO

Title: 000181474
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106133
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 14 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: -806.595832846 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7422 -0.8833 0.1700 1.9607

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4980 -104.7959 -120.8979 -8.0039 -1.1387 -1.8744

JOB |

Energies

Energy Value Units
SCF Done: -806.595846551 Eh
Zero-point correction 0.269525 Eh
Thermal correction to Energy 0.284571 Eh
Thermal correction to Enthalpy 0.285515 Eh
Thermal correction to Gibbs Free Energy 0.227519 Eh
Sum of electronic and zero-point Energies -806.326322 Eh
Sum of electronic and thermal Energies -806.311275 Eh
Sum of electronic and thermal Enthalpies -806.310331 Eh
Sum of electronic and thermal Free Energies -806.368327 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7853 -0.7917 0.1730 1.9607

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1788 -103.7807 -120.9334 -7.6456 -1.5279 -1.4003

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