GENERAL INFO

Title: 000063276
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43838
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: -1154.57420865 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1115 2.8805 0.3607 5.8783

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2157 -141.6869 -127.4470 -1.8495 0.2967 1.1829

JOB |

Energies

Energy Value Units
SCF Done: -1154.57419333 Eh
Zero-point correction 0.250774 Eh
Thermal correction to Energy 0.270576 Eh
Thermal correction to Enthalpy 0.271520 Eh
Thermal correction to Gibbs Free Energy 0.201955 Eh
Sum of electronic and zero-point Energies -1154.323420 Eh
Sum of electronic and thermal Energies -1154.303618 Eh
Sum of electronic and thermal Enthalpies -1154.302674 Eh
Sum of electronic and thermal Free Energies -1154.372239 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2012 -2.7351 0.1369 5.8781

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7772 -141.0810 -127.7721 -0.3957 -0.3373 -2.3160

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