GENERAL INFO

Title: 000179616
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109990
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 14 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: -881.695332670 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6402 2.7863 -3.5045 4.7682

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.4860 -122.2432 -114.6800 9.4239 -2.2268 3.8531

JOB |

Energies

Energy Value Units
SCF Done: -881.695410756 Eh
Zero-point correction 0.271147 Eh
Thermal correction to Energy 0.286309 Eh
Thermal correction to Enthalpy 0.287253 Eh
Thermal correction to Gibbs Free Energy 0.229482 Eh
Sum of electronic and zero-point Energies -881.424263 Eh
Sum of electronic and thermal Energies -881.409102 Eh
Sum of electronic and thermal Enthalpies -881.408158 Eh
Sum of electronic and thermal Free Energies -881.465929 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0613 -3.2779 3.4627 4.7685

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1627 -128.4081 -114.5935 -0.3667 0.0817 4.0986

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