GENERAL INFO

Title: 000064031
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40245
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 13 F 1 N 2 O 2
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: -976.090648814 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0724 2.9358 1.5125 5.2432

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8600 -128.8819 -114.2615 -8.2118 10.4533 -2.2291

JOB |

Energies

Energy Value Units
SCF Done: -976.090653007 Eh
Zero-point correction 0.254564 Eh
Thermal correction to Energy 0.272525 Eh
Thermal correction to Enthalpy 0.273469 Eh
Thermal correction to Gibbs Free Energy 0.207439 Eh
Sum of electronic and zero-point Energies -975.836089 Eh
Sum of electronic and thermal Energies -975.818128 Eh
Sum of electronic and thermal Enthalpies -975.817184 Eh
Sum of electronic and thermal Free Energies -975.883214 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1034 2.8076 -1.6644 5.2431

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3811 -128.4003 -114.9159 9.2430 9.4991 3.2223

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