GENERAL INFO

Title: 000177824
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104971
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: -1149.23824331 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0491 -3.2609 1.5032 5.4118

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.7400 -130.7555 -136.4170 -14.2165 5.4317 -8.2673

JOB |

Energies

Energy Value Units
SCF Done: -1149.23823125 Eh
Zero-point correction 0.230672 Eh
Thermal correction to Energy 0.249391 Eh
Thermal correction to Enthalpy 0.250335 Eh
Thermal correction to Gibbs Free Energy 0.183599 Eh
Sum of electronic and zero-point Energies -1149.007559 Eh
Sum of electronic and thermal Energies -1148.988840 Eh
Sum of electronic and thermal Enthalpies -1148.987896 Eh
Sum of electronic and thermal Free Energies -1149.054632 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5988 2.6142 -1.1408 5.4115

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.2055 -135.0476 -137.6417 13.6301 -5.1017 -6.0279

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