GENERAL INFO

Title: 000172999
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107724
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 17 F 1 N 4 O 1
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: -1050.77815557 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6853 6.0639 -2.4436 8.6640

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.7581 -124.1024 -132.6959 7.0787 -6.7021 -0.1493

JOB |

Energies

Energy Value Units
SCF Done: -1050.77810552 Eh
Zero-point correction 0.313849 Eh
Thermal correction to Energy 0.333538 Eh
Thermal correction to Enthalpy 0.334482 Eh
Thermal correction to Gibbs Free Energy 0.263921 Eh
Sum of electronic and zero-point Energies -1050.464256 Eh
Sum of electronic and thermal Energies -1050.444568 Eh
Sum of electronic and thermal Enthalpies -1050.443623 Eh
Sum of electronic and thermal Free Energies -1050.514184 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1120 6.1378 0.1881 8.6640

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4479 -128.0432 -131.8499 -5.9259 -3.4199 -2.9776

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