GENERAL INFO

Title: 000186756
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112248
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: -806.586964050 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9455 0.6387 0.1590 2.0538

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0752 -102.5750 -124.2514 1.7224 2.6731 1.7003

JOB |

Energies

Energy Value Units
SCF Done: -806.587018597 Eh
Zero-point correction 0.268852 Eh
Thermal correction to Energy 0.283851 Eh
Thermal correction to Enthalpy 0.284795 Eh
Thermal correction to Gibbs Free Energy 0.227123 Eh
Sum of electronic and zero-point Energies -806.318167 Eh
Sum of electronic and thermal Energies -806.303168 Eh
Sum of electronic and thermal Enthalpies -806.302224 Eh
Sum of electronic and thermal Free Energies -806.359896 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9285 0.7063 0.0049 2.0538

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2349 -102.2161 -124.5422 2.5864 0.0241 -0.0006

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