GENERAL INFO

Title: 000002303
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/369
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 15 F 3 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: -1327.01143595 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7014 1.4471 6.1027 8.4760

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.2717 -158.0233 -141.3232 10.3625 2.0146 -14.1846

JOB |

Energies

Energy Value Units
SCF Done: -1327.01145205 Eh
Zero-point correction 0.289402 Eh
Thermal correction to Energy 0.313440 Eh
Thermal correction to Enthalpy 0.314384 Eh
Thermal correction to Gibbs Free Energy 0.235190 Eh
Sum of electronic and zero-point Energies -1326.722050 Eh
Sum of electronic and thermal Energies -1326.698013 Eh
Sum of electronic and thermal Enthalpies -1326.697068 Eh
Sum of electronic and thermal Free Energies -1326.776263 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0416 3.5211 4.7889 8.4754

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.7858 -163.9616 -137.0321 1.4670 1.2212 -11.8536

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