GENERAL INFO

Title: 000299249
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188216
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H16O2
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: -882.927968755 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2566 -0.8051 0.8335 1.7094

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.8641 -109.7983 -121.5447 -5.7753 5.2655 -0.6673

JOB |

Energies

Energy Value Units
SCF Done: -882.927938338 Eh
Zero-point correction 0.293519 Eh
Thermal correction to Energy 0.311070 Eh
Thermal correction to Enthalpy 0.312014 Eh
Thermal correction to Gibbs Free Energy 0.246922 Eh
Sum of electronic and zero-point Energies -882.634420 Eh
Sum of electronic and thermal Energies -882.616868 Eh
Sum of electronic and thermal Enthalpies -882.615924 Eh
Sum of electronic and thermal Free Energies -882.681016 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2120 -0.8210 0.8825 1.7094

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.1659 -110.2572 -121.6458 -5.5196 5.5054 -0.9404

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