GENERAL INFO

Title: 000135384
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68984
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 11 F 4 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: -1253.66145597 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4607 0.3886 -0.3819 3.5033

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.2306 -141.1170 -130.3501 -8.2420 1.3266 5.5535

JOB |

Energies

Energy Value Units
SCF Done: -1253.66141460 Eh
Zero-point correction 0.242867 Eh
Thermal correction to Energy 0.262982 Eh
Thermal correction to Enthalpy 0.263926 Eh
Thermal correction to Gibbs Free Energy 0.192812 Eh
Sum of electronic and zero-point Energies -1253.418547 Eh
Sum of electronic and thermal Energies -1253.398433 Eh
Sum of electronic and thermal Enthalpies -1253.397488 Eh
Sum of electronic and thermal Free Energies -1253.468603 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4703 -0.2239 0.4214 3.5029

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.6750 -142.1270 -130.1778 8.7966 -0.6229 5.3532

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