GENERAL INFO

Title: 000178072
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104812
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 14 F 2 N 2 O 4
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: -1226.68266404 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5672 2.9495 0.9104 4.7174

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4293 -133.8667 -140.8343 -13.8616 -9.8935 -3.1190

JOB |

Energies

Energy Value Units
SCF Done: -1226.68265850 Eh
Zero-point correction 0.277676 Eh
Thermal correction to Energy 0.299277 Eh
Thermal correction to Enthalpy 0.300221 Eh
Thermal correction to Gibbs Free Energy 0.223678 Eh
Sum of electronic and zero-point Energies -1226.404982 Eh
Sum of electronic and thermal Energies -1226.383381 Eh
Sum of electronic and thermal Enthalpies -1226.382437 Eh
Sum of electronic and thermal Free Energies -1226.458980 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5442 3.0473 0.6337 4.7169

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.6415 -134.8269 -140.2058 -14.3271 -8.6346 -3.7974

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