GENERAL INFO

Title: 000050970
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32625
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 21 F 1 N 2 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: -1057.92873338 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4773 -3.8558 -1.1930 4.7358

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.6583 -126.9157 -141.7924 7.7636 1.0151 2.7146

JOB |

Energies

Energy Value Units
SCF Done: -1057.92870514 Eh
Zero-point correction 0.362520 Eh
Thermal correction to Energy 0.384963 Eh
Thermal correction to Enthalpy 0.385907 Eh
Thermal correction to Gibbs Free Energy 0.308728 Eh
Sum of electronic and zero-point Energies -1057.566185 Eh
Sum of electronic and thermal Energies -1057.543742 Eh
Sum of electronic and thermal Enthalpies -1057.542798 Eh
Sum of electronic and thermal Free Energies -1057.619977 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6115 4.6065 -0.9121 4.7355

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.5627 -134.7019 -142.1594 12.0145 -1.4899 -1.4524

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