GENERAL INFO

Title: 000241134
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147150
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H10FNO2
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: -881.579289364 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4361 7.8315 -0.0094 8.5521

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3901 -109.0287 -111.2287 10.3154 -0.0067 0.0013

JOB |

Energies

Energy Value Units
SCF Done: -881.579292733 Eh
Zero-point correction 0.211177 Eh
Thermal correction to Energy 0.225990 Eh
Thermal correction to Enthalpy 0.226934 Eh
Thermal correction to Gibbs Free Energy 0.168627 Eh
Sum of electronic and zero-point Energies -881.368116 Eh
Sum of electronic and thermal Energies -881.353303 Eh
Sum of electronic and thermal Enthalpies -881.352358 Eh
Sum of electronic and thermal Free Energies -881.410666 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4670 7.8178 0.0005 8.5521

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8133 -108.7671 -111.2287 9.7565 0.0034 -0.0003

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