GENERAL INFO

Title: 000072728
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45720
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 10 F 3 N 3 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: -1265.57815572 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4080 3.1194 -0.0007 3.4224

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.5268 -145.9717 -139.4120 23.9208 -0.0068 -0.0251

JOB |

Energies

Energy Value Units
SCF Done: -1265.57815799 Eh
Zero-point correction 0.230545 Eh
Thermal correction to Energy 0.250123 Eh
Thermal correction to Enthalpy 0.251067 Eh
Thermal correction to Gibbs Free Energy 0.179596 Eh
Sum of electronic and zero-point Energies -1265.347613 Eh
Sum of electronic and thermal Energies -1265.328035 Eh
Sum of electronic and thermal Enthalpies -1265.327091 Eh
Sum of electronic and thermal Free Energies -1265.398562 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3862 -3.1291 -0.0013 3.4224

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.0067 -145.0307 -139.4120 23.8986 0.0106 0.0216

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