GENERAL INFO

Title: 000065828
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39855
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 13 F 1 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: -1051.23460527 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5925 6.4354 -0.6595 6.9693

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.9475 -122.1750 -128.6090 -1.0583 -1.8246 3.2384

JOB |

Energies

Energy Value Units
SCF Done: -1051.23459782 Eh
Zero-point correction 0.259643 Eh
Thermal correction to Energy 0.278595 Eh
Thermal correction to Enthalpy 0.279539 Eh
Thermal correction to Gibbs Free Energy 0.211297 Eh
Sum of electronic and zero-point Energies -1050.974955 Eh
Sum of electronic and thermal Energies -1050.956003 Eh
Sum of electronic and thermal Enthalpies -1050.955059 Eh
Sum of electronic and thermal Free Energies -1051.023301 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6502 6.4103 -0.6751 6.9693

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.7000 -122.5419 -128.5583 -0.5434 -1.6744 3.4090

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