GENERAL INFO

Title: 000005265
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2911
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 26 F 1 N 3 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: -1304.91499945 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4598 2.0017 -1.6308 4.3171

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.5664 -189.3161 -168.2681 9.1781 3.5544 3.0088

JOB |

Energies

Energy Value Units
SCF Done: -1304.91492578 Eh
Zero-point correction 0.448579 Eh
Thermal correction to Energy 0.473638 Eh
Thermal correction to Enthalpy 0.474583 Eh
Thermal correction to Gibbs Free Energy 0.391699 Eh
Sum of electronic and zero-point Energies -1304.466347 Eh
Sum of electronic and thermal Energies -1304.441287 Eh
Sum of electronic and thermal Enthalpies -1304.440343 Eh
Sum of electronic and thermal Free Energies -1304.523227 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3290 2.3658 1.3984 4.3168

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.5222 -187.3885 -167.6893 -12.0526 4.2355 -2.6310

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