GENERAL INFO

Title: 000092294
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60134
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 14 F 1 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: -956.215935848 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3851 -8.7136 -1.0372 8.7836

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.0273 -121.5670 -118.3546 -7.6567 2.3505 -2.6437

JOB |

Energies

Energy Value Units
SCF Done: -956.215887861 Eh
Zero-point correction 0.267955 Eh
Thermal correction to Energy 0.286049 Eh
Thermal correction to Enthalpy 0.286993 Eh
Thermal correction to Gibbs Free Energy 0.221811 Eh
Sum of electronic and zero-point Energies -955.947933 Eh
Sum of electronic and thermal Energies -955.929839 Eh
Sum of electronic and thermal Enthalpies -955.928895 Eh
Sum of electronic and thermal Free Energies -955.994077 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1553 8.6689 1.4064 8.7836

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1991 -120.6600 -118.4223 8.2229 -2.2123 -2.9373

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