GENERAL INFO

Title: 000134899
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70273
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 18 F 1 N 3 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: -1222.13022393 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9433 -2.2208 1.9066 6.6249

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.2337 -153.8311 -145.2860 29.1522 -2.1914 1.5675

JOB |

Energies

Energy Value Units
SCF Done: -1222.13019535 Eh
Zero-point correction 0.331605 Eh
Thermal correction to Energy 0.354863 Eh
Thermal correction to Enthalpy 0.355807 Eh
Thermal correction to Gibbs Free Energy 0.277423 Eh
Sum of electronic and zero-point Energies -1221.798590 Eh
Sum of electronic and thermal Energies -1221.775333 Eh
Sum of electronic and thermal Enthalpies -1221.774388 Eh
Sum of electronic and thermal Free Energies -1221.852773 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9494 2.3465 1.7311 6.6256

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.8863 -153.4153 -144.0691 29.5221 -2.5364 -0.4257

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