GENERAL INFO

Title: 000209175
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123053
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 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: -1077.50433893 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5767 1.6561 2.7015 3.5393

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.4225 -145.7211 -143.3771 -14.9388 -2.8258 0.6868

JOB |

Energies

Energy Value Units
SCF Done: -1077.50434886 Eh
Zero-point correction 0.416944 Eh
Thermal correction to Energy 0.441907 Eh
Thermal correction to Enthalpy 0.442852 Eh
Thermal correction to Gibbs Free Energy 0.357607 Eh
Sum of electronic and zero-point Energies -1077.087405 Eh
Sum of electronic and thermal Energies -1077.062441 Eh
Sum of electronic and thermal Enthalpies -1077.061497 Eh
Sum of electronic and thermal Free Energies -1077.146742 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8454 1.4772 2.6340 3.5392

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.7132 -142.6426 -141.9128 -16.8015 -3.3212 2.1097

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