GENERAL INFO

Title: 000115237
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93902
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 27 F 1 N 4 O 3
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: -1435.32468230 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9122 -1.0105 -2.6544 4.0679

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.7456 -187.3303 -180.1714 23.7398 8.4406 -3.5738

JOB |

Energies

Energy Value Units
SCF Done: -1435.32467197 Eh
Zero-point correction 0.468325 Eh
Thermal correction to Energy 0.496300 Eh
Thermal correction to Enthalpy 0.497244 Eh
Thermal correction to Gibbs Free Energy 0.406042 Eh
Sum of electronic and zero-point Energies -1434.856347 Eh
Sum of electronic and thermal Energies -1434.828372 Eh
Sum of electronic and thermal Enthalpies -1434.827428 Eh
Sum of electronic and thermal Free Energies -1434.918630 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9004 -1.6224 2.3457 4.0678

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.3049 -179.0193 -187.8271 -6.3099 -24.4177 -1.5782

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