GENERAL INFO

Title: 000101660
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82609
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 28 F 1 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: -1269.00017303 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0290 -0.3607 -0.0212 5.0419

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.0032 -174.5784 -168.8555 17.2734 -3.2572 -5.9722

JOB |

Energies

Energy Value Units
SCF Done: -1269.00014581 Eh
Zero-point correction 0.471656 Eh
Thermal correction to Energy 0.498390 Eh
Thermal correction to Enthalpy 0.499334 Eh
Thermal correction to Gibbs Free Energy 0.410424 Eh
Sum of electronic and zero-point Energies -1268.528490 Eh
Sum of electronic and thermal Energies -1268.501756 Eh
Sum of electronic and thermal Enthalpies -1268.500812 Eh
Sum of electronic and thermal Free Energies -1268.589722 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0273 0.3892 -0.0311 5.0425

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.6208 -173.3224 -170.3385 17.4392 1.2556 6.3585

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