GENERAL INFO

Title: 000177328
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105098
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 23 F 1 N 2 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: -1285.54574093 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3006 -3.3697 -0.3991 4.0996

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.7130 -191.2570 -166.0776 -0.3369 -16.6298 -2.8186

JOB |

Energies

Energy Value Units
SCF Done: -1285.54575055 Eh
Zero-point correction 0.407576 Eh
Thermal correction to Energy 0.432304 Eh
Thermal correction to Enthalpy 0.433248 Eh
Thermal correction to Gibbs Free Energy 0.348680 Eh
Sum of electronic and zero-point Energies -1285.138174 Eh
Sum of electronic and thermal Energies -1285.113447 Eh
Sum of electronic and thermal Enthalpies -1285.112503 Eh
Sum of electronic and thermal Free Energies -1285.197070 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3040 -3.3721 -0.3569 4.0996

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.3783 -191.4296 -166.0870 -0.6286 -16.6506 -2.5062

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