GENERAL INFO

Title: 000127895
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66387
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 29 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: -1176.85455051 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6205 2.8017 -2.4241 4.5379

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.7673 -169.6928 -156.7566 3.3701 11.3679 -1.1854

JOB |

Energies

Energy Value Units
SCF Done: -1176.85450455 Eh
Zero-point correction 0.473319 Eh
Thermal correction to Energy 0.497676 Eh
Thermal correction to Enthalpy 0.498620 Eh
Thermal correction to Gibbs Free Energy 0.416462 Eh
Sum of electronic and zero-point Energies -1176.381186 Eh
Sum of electronic and thermal Energies -1176.356829 Eh
Sum of electronic and thermal Enthalpies -1176.355885 Eh
Sum of electronic and thermal Free Energies -1176.438043 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6163 -2.9486 -2.2478 4.5379

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.6290 -169.1951 -156.6564 2.9041 -11.2691 2.1640

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