GENERAL INFO

Title: 000265863
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166279
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H12FNO2
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: -882.769223841 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4613 -5.8609 -1.0409 6.8858

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.0993 -108.7168 -109.2143 11.4609 1.5553 0.5957

JOB |

Energies

Energy Value Units
SCF Done: -882.769239076 Eh
Zero-point correction 0.233338 Eh
Thermal correction to Energy 0.248852 Eh
Thermal correction to Enthalpy 0.249796 Eh
Thermal correction to Gibbs Free Energy 0.190071 Eh
Sum of electronic and zero-point Energies -882.535901 Eh
Sum of electronic and thermal Energies -882.520388 Eh
Sum of electronic and thermal Enthalpies -882.519443 Eh
Sum of electronic and thermal Free Energies -882.579168 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5221 5.8540 0.8597 6.8858

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.5018 -108.0305 -109.1974 -11.1622 -1.2197 0.8468

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