GENERAL INFO

Title: 000073333
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44665
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 29 F 2 N 3 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: -1331.32822391 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2794 -3.8045 4.6927 6.1752

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.4720 -184.8625 -171.3485 -33.2238 -3.7708 7.9388

JOB |

Energies

Energy Value Units
SCF Done: -1331.32814693 Eh
Zero-point correction 0.479636 Eh
Thermal correction to Energy 0.507147 Eh
Thermal correction to Enthalpy 0.508091 Eh
Thermal correction to Gibbs Free Energy 0.416135 Eh
Sum of electronic and zero-point Energies -1330.848511 Eh
Sum of electronic and thermal Energies -1330.821000 Eh
Sum of electronic and thermal Enthalpies -1330.820056 Eh
Sum of electronic and thermal Free Energies -1330.912012 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0206 -4.3884 4.2231 6.1753

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.1498 -181.6930 -169.3953 -31.9883 -7.6171 7.4210

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