GENERAL INFO

Title: 000164164
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100679
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 17 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: -1131.65557748 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7095 1.0434 -2.2124 4.4434

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.3411 -137.3822 -139.3602 -10.3622 12.5108 9.1286

JOB |

Energies

Energy Value Units
SCF Done: -1131.65543894 Eh
Zero-point correction 0.331547 Eh
Thermal correction to Energy 0.352581 Eh
Thermal correction to Enthalpy 0.353525 Eh
Thermal correction to Gibbs Free Energy 0.276721 Eh
Sum of electronic and zero-point Energies -1131.323892 Eh
Sum of electronic and thermal Energies -1131.302858 Eh
Sum of electronic and thermal Enthalpies -1131.301914 Eh
Sum of electronic and thermal Free Energies -1131.378718 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6442 0.7776 -2.4197 4.4429

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.1570 -135.2488 -142.3955 -8.6255 14.4360 8.9063

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