GENERAL INFO

Title: 000071335
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46384
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 20 F 1 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: -1224.21444230 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.5054 7.0606 -2.3120 11.2933

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.5517 -152.8688 -151.5463 3.1184 1.2465 -0.6881

JOB |

Energies

Energy Value Units
SCF Done: -1224.21446077 Eh
Zero-point correction 0.361459 Eh
Thermal correction to Energy 0.384156 Eh
Thermal correction to Enthalpy 0.385100 Eh
Thermal correction to Gibbs Free Energy 0.308444 Eh
Sum of electronic and zero-point Energies -1223.853001 Eh
Sum of electronic and thermal Energies -1223.830305 Eh
Sum of electronic and thermal Enthalpies -1223.829361 Eh
Sum of electronic and thermal Free Energies -1223.906017 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.4714 7.2325 -1.8584 11.2928

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.2313 -153.2095 -151.6268 3.9633 1.1769 -0.8141

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