GENERAL INFO

Title: 000189911
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116776
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 29 F 1 N 2 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: -1366.16963606 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2612 -2.7726 0.4991 3.6124

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.0553 -191.2114 -179.9023 -9.4768 -4.3378 -4.6429

JOB |

Energies

Energy Value Units
SCF Done: -1366.16956337 Eh
Zero-point correction 0.492254 Eh
Thermal correction to Energy 0.520610 Eh
Thermal correction to Enthalpy 0.521554 Eh
Thermal correction to Gibbs Free Energy 0.431181 Eh
Sum of electronic and zero-point Energies -1365.677310 Eh
Sum of electronic and thermal Energies -1365.648953 Eh
Sum of electronic and thermal Enthalpies -1365.648009 Eh
Sum of electronic and thermal Free Energies -1365.738382 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2658 2.7169 0.7337 3.6130

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.3141 -191.9867 -179.2171 -9.9647 3.4087 3.5402

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