GENERAL INFO

Title: 000002040
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476
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: -956.251030180 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3896 0.9279 -1.2279 3.7226

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.4752 -127.1991 -117.1031 -5.9253 -4.5520 5.0454

JOB |

Energies

Energy Value Units
SCF Done: -956.251053464 Eh
Zero-point correction 0.268292 Eh
Thermal correction to Energy 0.286419 Eh
Thermal correction to Enthalpy 0.287363 Eh
Thermal correction to Gibbs Free Energy 0.222041 Eh
Sum of electronic and zero-point Energies -955.982762 Eh
Sum of electronic and thermal Energies -955.964635 Eh
Sum of electronic and thermal Enthalpies -955.963691 Eh
Sum of electronic and thermal Free Energies -956.029013 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4270 -0.7048 -1.2706 3.7223

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1743 -126.3035 -118.0429 -5.1305 4.4304 -5.9193

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