GENERAL INFO

Title: 000063195
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43920
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 11 F 3 N 2 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: -1099.29001595 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9349 3.2943 -1.3597 4.0553

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2532 -125.6978 -130.6494 9.6707 -3.4241 -2.0009

JOB |

Energies

Energy Value Units
SCF Done: -1099.29003201 Eh
Zero-point correction 0.234813 Eh
Thermal correction to Energy 0.252943 Eh
Thermal correction to Enthalpy 0.253888 Eh
Thermal correction to Gibbs Free Energy 0.187884 Eh
Sum of electronic and zero-point Energies -1099.055219 Eh
Sum of electronic and thermal Energies -1099.037089 Eh
Sum of electronic and thermal Enthalpies -1099.036144 Eh
Sum of electronic and thermal Free Energies -1099.102148 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8161 -3.4616 1.0790 4.0552

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3004 -124.1348 -131.0344 -10.8435 2.1864 -1.5751

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