GENERAL INFO

Title: 000063840
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40356
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 13 F 2 N 3 O 1
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: -1055.40997826 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9152 3.4216 1.2030 4.6533

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.3147 -141.6293 -123.9409 -5.0590 2.2913 0.0514

JOB |

Energies

Energy Value Units
SCF Done: -1055.40995321 Eh
Zero-point correction 0.259673 Eh
Thermal correction to Energy 0.278734 Eh
Thermal correction to Enthalpy 0.279678 Eh
Thermal correction to Gibbs Free Energy 0.211501 Eh
Sum of electronic and zero-point Energies -1055.150281 Eh
Sum of electronic and thermal Energies -1055.131219 Eh
Sum of electronic and thermal Enthalpies -1055.130275 Eh
Sum of electronic and thermal Free Energies -1055.198452 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0366 -3.4675 0.6394 4.6533

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9320 -141.0360 -124.4675 -2.5974 -2.9826 -2.8982

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