GENERAL INFO

Title: 000198236
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120482
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 26 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: -1267.81909053 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5234 -2.8007 3.9586 4.8773

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.2592 -168.9718 -163.4900 8.4546 10.3794 -8.4662

JOB |

Energies

Energy Value Units
SCF Done: -1267.81915247 Eh
Zero-point correction 0.450492 Eh
Thermal correction to Energy 0.475519 Eh
Thermal correction to Enthalpy 0.476463 Eh
Thermal correction to Gibbs Free Energy 0.392131 Eh
Sum of electronic and zero-point Energies -1267.368660 Eh
Sum of electronic and thermal Energies -1267.343633 Eh
Sum of electronic and thermal Enthalpies -1267.342689 Eh
Sum of electronic and thermal Free Energies -1267.427022 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4219 2.6273 -4.0878 4.8776

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.7411 -169.5145 -162.1241 -8.6100 -9.7939 -6.9843

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