GENERAL INFO

Title: 000037598
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25399
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 12 F 3 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: -1154.57363257 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6955 3.2418 -0.9416 5.0052

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.3290 -109.0247 -127.5995 -6.5030 -2.7202 1.2611

JOB |

Energies

Energy Value Units
SCF Done: -1154.57361099 Eh
Zero-point correction 0.252303 Eh
Thermal correction to Energy 0.270595 Eh
Thermal correction to Enthalpy 0.271540 Eh
Thermal correction to Gibbs Free Energy 0.205486 Eh
Sum of electronic and zero-point Energies -1154.321308 Eh
Sum of electronic and thermal Energies -1154.303016 Eh
Sum of electronic and thermal Enthalpies -1154.302071 Eh
Sum of electronic and thermal Free Energies -1154.368125 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1524 -2.7014 -0.7194 5.0057

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.4140 -111.6038 -127.2327 -11.3368 1.7849 -1.3303

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