GENERAL INFO

Title: 000263313
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167747
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H16O3
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: -958.058277939 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9290 5.5171 3.3076 6.4993

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.1593 -118.3196 -131.6938 -12.4416 11.9992 -4.7794

JOB |

Energies

Energy Value Units
SCF Done: -958.058193245 Eh
Zero-point correction 0.298863 Eh
Thermal correction to Energy 0.316597 Eh
Thermal correction to Enthalpy 0.317541 Eh
Thermal correction to Gibbs Free Energy 0.253118 Eh
Sum of electronic and zero-point Energies -957.759331 Eh
Sum of electronic and thermal Energies -957.741596 Eh
Sum of electronic and thermal Enthalpies -957.740652 Eh
Sum of electronic and thermal Free Energies -957.805076 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6764 -5.5594 -3.2980 6.4993

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.5773 -119.6994 -131.8071 12.7972 -12.4226 -4.0058

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