GENERAL INFO

Title: 000159501
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96480
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 10 F 2 N 2 O 3
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: -1149.23821514 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4819 2.8056 -1.1371 5.4085

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.0364 -133.8693 -137.5835 -14.2762 4.8913 -6.2481

JOB |

Energies

Energy Value Units
SCF Done: -1149.23823118 Eh
Zero-point correction 0.230675 Eh
Thermal correction to Energy 0.249400 Eh
Thermal correction to Enthalpy 0.250344 Eh
Thermal correction to Gibbs Free Energy 0.183587 Eh
Sum of electronic and zero-point Energies -1149.007556 Eh
Sum of electronic and thermal Energies -1148.988831 Eh
Sum of electronic and thermal Enthalpies -1148.987887 Eh
Sum of electronic and thermal Free Energies -1149.054644 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6015 2.6027 -1.1419 5.4085

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.1876 -135.0765 -137.5911 -13.6670 5.0818 -6.0111

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