GENERAL INFO

Title: 000272973
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170839
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H14O3
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: -880.715818997 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8800 -4.0034 1.1726 5.0692

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0002 -120.0965 -112.7616 5.8390 -5.6107 -1.2034

JOB |

Energies

Energy Value Units
SCF Done: -880.715805267 Eh
Zero-point correction 0.261799 Eh
Thermal correction to Energy 0.278973 Eh
Thermal correction to Enthalpy 0.279917 Eh
Thermal correction to Gibbs Free Energy 0.215098 Eh
Sum of electronic and zero-point Energies -880.454006 Eh
Sum of electronic and thermal Energies -880.436832 Eh
Sum of electronic and thermal Enthalpies -880.435888 Eh
Sum of electronic and thermal Free Energies -880.500707 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9404 3.9481 1.2095 5.0691

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9994 -119.9414 -112.7612 5.9275 5.9393 1.0191

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