GENERAL INFO

Title: 000122832
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91906
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 22 F 1 N 3 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: -1187.39830802 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4657 7.6640 -0.2830 10.0311

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.3503 -148.7285 -147.0419 6.3432 3.3193 -2.9465

JOB |

Energies

Energy Value Units
SCF Done: -1187.39831981 Eh
Zero-point correction 0.377738 Eh
Thermal correction to Energy 0.401502 Eh
Thermal correction to Enthalpy 0.402446 Eh
Thermal correction to Gibbs Free Energy 0.323977 Eh
Sum of electronic and zero-point Energies -1187.020582 Eh
Sum of electronic and thermal Energies -1186.996818 Eh
Sum of electronic and thermal Enthalpies -1186.995874 Eh
Sum of electronic and thermal Free Energies -1187.074342 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2844 7.8186 -0.0372 10.0312

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.2073 -149.5348 -147.2448 7.0722 3.6437 -3.4804

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