GENERAL INFO

Title: 000033457
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21974
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 24 F 1 N 1 O 5
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: -1419.67780707 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3417 -2.8230 0.7209 4.4335

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.5235 -157.0008 -179.4779 -0.1173 -9.8036 -3.6218

JOB |

Energies

Energy Value Units
SCF Done: -1419.67777654 Eh
Zero-point correction 0.420362 Eh
Thermal correction to Energy 0.450533 Eh
Thermal correction to Enthalpy 0.451477 Eh
Thermal correction to Gibbs Free Energy 0.356588 Eh
Sum of electronic and zero-point Energies -1419.257415 Eh
Sum of electronic and thermal Energies -1419.227244 Eh
Sum of electronic and thermal Enthalpies -1419.226299 Eh
Sum of electronic and thermal Free Energies -1419.321189 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8966 3.3552 -0.0482 4.4328

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.5520 -156.7906 -181.7067 -0.9842 6.8276 -1.0609

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