GENERAL INFO

Title: 000063468
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43676
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: -976.089669345 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8017 2.4877 -1.7091 5.6715

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7267 -129.0862 -108.3229 -7.3872 -4.2464 3.6019

JOB |

Energies

Energy Value Units
SCF Done: -976.089649313 Eh
Zero-point correction 0.254600 Eh
Thermal correction to Energy 0.272558 Eh
Thermal correction to Enthalpy 0.273502 Eh
Thermal correction to Gibbs Free Energy 0.207871 Eh
Sum of electronic and zero-point Energies -975.835049 Eh
Sum of electronic and thermal Energies -975.817092 Eh
Sum of electronic and thermal Enthalpies -975.816147 Eh
Sum of electronic and thermal Free Energies -975.881778 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8673 2.8397 0.6400 5.6714

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3582 -128.4403 -108.8133 5.9183 -6.6433 4.4322

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