GENERAL INFO

Title: 000122277
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92087
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 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: -1300.30964390 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7927 3.5284 -0.8701 4.0522

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.3525 -153.3995 -171.3417 16.7787 15.9864 -11.8245

JOB |

Energies

Energy Value Units
SCF Done: -1300.30961896 Eh
Zero-point correction 0.369222 Eh
Thermal correction to Energy 0.395176 Eh
Thermal correction to Enthalpy 0.396120 Eh
Thermal correction to Gibbs Free Energy 0.310438 Eh
Sum of electronic and zero-point Energies -1299.940397 Eh
Sum of electronic and thermal Energies -1299.914443 Eh
Sum of electronic and thermal Enthalpies -1299.913499 Eh
Sum of electronic and thermal Free Energies -1299.999181 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0380 3.6859 1.3248 4.0519

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.7033 -148.1211 -168.0516 -16.4426 16.1121 10.0660

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