GENERAL INFO

Title: 000041278
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27553
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 22 F 1 N 1 O 2
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: -1155.08712800 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9271 -0.6277 1.2411 1.6715

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.2299 -157.0561 -143.8006 -0.3568 -5.0453 -1.4473

JOB |

Energies

Energy Value Units
SCF Done: -1155.08698526 Eh
Zero-point correction 0.385974 Eh
Thermal correction to Energy 0.408809 Eh
Thermal correction to Enthalpy 0.409753 Eh
Thermal correction to Gibbs Free Energy 0.330543 Eh
Sum of electronic and zero-point Energies -1154.701011 Eh
Sum of electronic and thermal Energies -1154.678176 Eh
Sum of electronic and thermal Enthalpies -1154.677232 Eh
Sum of electronic and thermal Free Energies -1154.756443 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9566 0.3990 -1.3112 1.6714

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.1113 -157.1408 -143.6575 0.8231 5.1349 0.7451

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