GENERAL INFO

Title: 000126127
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65650
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 13 F 1 N 4 O 3
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: -1160.58803675 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6042 1.3592 0.2517 3.8602

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.7411 -137.7645 -135.5701 22.7264 -12.5140 1.7032

JOB |

Energies

Energy Value Units
SCF Done: -1160.58804491 Eh
Zero-point correction 0.269944 Eh
Thermal correction to Energy 0.290887 Eh
Thermal correction to Enthalpy 0.291831 Eh
Thermal correction to Gibbs Free Energy 0.218174 Eh
Sum of electronic and zero-point Energies -1160.318101 Eh
Sum of electronic and thermal Energies -1160.297158 Eh
Sum of electronic and thermal Enthalpies -1160.296213 Eh
Sum of electronic and thermal Free Energies -1160.369871 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6528 1.0621 -0.6540 3.8599

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.0167 -140.2899 -134.5716 -24.4923 -4.0596 -0.0883

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