GENERAL INFO

Title: 000191020
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113948
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 10 F 5 N 3 O 2
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: -1389.90084478 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4662 5.7954 3.4056 6.7381

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.0860 -145.7652 -137.5148 17.4604 0.8704 1.2614

JOB |

Energies

Energy Value Units
SCF Done: -1389.90087116 Eh
Zero-point correction 0.233424 Eh
Thermal correction to Energy 0.255477 Eh
Thermal correction to Enthalpy 0.256421 Eh
Thermal correction to Gibbs Free Energy 0.179381 Eh
Sum of electronic and zero-point Energies -1389.667447 Eh
Sum of electronic and thermal Energies -1389.645394 Eh
Sum of electronic and thermal Enthalpies -1389.644450 Eh
Sum of electronic and thermal Free Energies -1389.721490 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6265 6.4855 1.7151 6.7377

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.2155 -145.3888 -138.8589 18.2351 -3.4367 2.8871

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