GENERAL INFO

Title: 000031742
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20012
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 20 F 3 N 1 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: -1164.10143253 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2296 0.2997 -0.1714 7.2378

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.5913 -132.3698 -144.2415 -7.1467 5.8453 -4.8387

JOB |

Energies

Energy Value Units
SCF Done: -1164.10143706 Eh
Zero-point correction 0.348336 Eh
Thermal correction to Energy 0.370606 Eh
Thermal correction to Enthalpy 0.371551 Eh
Thermal correction to Gibbs Free Energy 0.289375 Eh
Sum of electronic and zero-point Energies -1163.753101 Eh
Sum of electronic and thermal Energies -1163.730831 Eh
Sum of electronic and thermal Enthalpies -1163.729887 Eh
Sum of electronic and thermal Free Energies -1163.812062 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2257 -0.3222 0.2686 7.2379

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.1397 -130.7447 -145.7390 8.3318 -3.1891 -1.0742

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