GENERAL INFO

Title: 000195771
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118507
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 17 F 1 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: -1204.80790257 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9474 -2.9258 -0.5699 3.5605

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.5860 -136.6246 -137.5175 -21.8397 -16.9108 -0.9897

JOB |

Energies

Energy Value Units
SCF Done: -1204.80785041 Eh
Zero-point correction 0.318028 Eh
Thermal correction to Energy 0.340197 Eh
Thermal correction to Enthalpy 0.341141 Eh
Thermal correction to Gibbs Free Energy 0.264269 Eh
Sum of electronic and zero-point Energies -1204.489822 Eh
Sum of electronic and thermal Energies -1204.467654 Eh
Sum of electronic and thermal Enthalpies -1204.466709 Eh
Sum of electronic and thermal Free Energies -1204.543582 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9389 -2.9852 0.0375 3.5598

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.5208 -137.5998 -137.0457 23.6964 -12.6079 0.9364

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