GENERAL INFO

Title: 000126761
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65277
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 15 F 2 N 3 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: -1206.87756628 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3021 -2.1398 1.6861 4.2809

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.1458 -134.6142 -141.2502 -20.8693 3.2226 -3.0284

JOB |

Energies

Energy Value Units
SCF Done: -1206.87755750 Eh
Zero-point correction 0.290730 Eh
Thermal correction to Energy 0.312510 Eh
Thermal correction to Enthalpy 0.313455 Eh
Thermal correction to Gibbs Free Energy 0.237453 Eh
Sum of electronic and zero-point Energies -1206.586827 Eh
Sum of electronic and thermal Energies -1206.565047 Eh
Sum of electronic and thermal Enthalpies -1206.564103 Eh
Sum of electronic and thermal Free Energies -1206.640105 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2450 -2.1794 -1.7457 4.2810

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.6007 -135.5026 -141.1217 20.8172 4.0602 3.2219

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