GENERAL INFO

Title: 000091727
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58896
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: -1055.34018099 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3875 0.4025 1.3262 2.7606

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.6772 -112.3584 -123.2739 -12.6288 4.3836 2.5535

JOB |

Energies

Energy Value Units
SCF Done: -1055.34020060 Eh
Zero-point correction 0.259140 Eh
Thermal correction to Energy 0.277708 Eh
Thermal correction to Enthalpy 0.278653 Eh
Thermal correction to Gibbs Free Energy 0.210610 Eh
Sum of electronic and zero-point Energies -1055.081061 Eh
Sum of electronic and thermal Energies -1055.062492 Eh
Sum of electronic and thermal Enthalpies -1055.061548 Eh
Sum of electronic and thermal Free Energies -1055.129591 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3732 0.5317 1.3047 2.7599

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.0613 -112.8391 -123.4670 -13.4351 4.9141 2.2292

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