GENERAL INFO

Title: 000088732
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56407
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 25 F 2 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: -1332.69230893 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1640 -1.8636 0.0798 3.6729

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.7101 -180.5488 -164.8094 -12.2591 8.6935 -0.1421

JOB |

Energies

Energy Value Units
SCF Done: -1332.69230409 Eh
Zero-point correction 0.431859 Eh
Thermal correction to Energy 0.459141 Eh
Thermal correction to Enthalpy 0.460085 Eh
Thermal correction to Gibbs Free Energy 0.371637 Eh
Sum of electronic and zero-point Energies -1332.260445 Eh
Sum of electronic and thermal Energies -1332.233163 Eh
Sum of electronic and thermal Enthalpies -1332.232219 Eh
Sum of electronic and thermal Free Energies -1332.320668 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1389 -1.9033 -0.1192 3.6728

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.2775 -180.3260 -164.7143 11.9596 8.7229 0.0848

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