GENERAL INFO

Title: 000178991
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104243
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 23 F 1 N 2 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: -1172.31406746 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9477 -1.7365 -0.3505 2.0091

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.3173 -144.9250 -156.6106 -15.7504 -8.0638 2.3137

JOB |

Energies

Energy Value Units
SCF Done: -1172.31406756 Eh
Zero-point correction 0.393797 Eh
Thermal correction to Energy 0.418717 Eh
Thermal correction to Enthalpy 0.419661 Eh
Thermal correction to Gibbs Free Energy 0.336222 Eh
Sum of electronic and zero-point Energies -1171.920271 Eh
Sum of electronic and thermal Energies -1171.895351 Eh
Sum of electronic and thermal Enthalpies -1171.894407 Eh
Sum of electronic and thermal Free Energies -1171.977846 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1178 -1.6348 0.3352 2.0086

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.3219 -147.8107 -157.8466 16.0731 -8.4867 -0.7088

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