GENERAL INFO

Title: 000052828
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33738
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 26 F 1 N 1 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: -1232.60998629 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5561 -2.2314 0.3189 3.4080

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.3615 -162.0546 -150.0460 21.7439 14.4899 6.8235

JOB |

Energies

Energy Value Units
SCF Done: -1232.60990795 Eh
Zero-point correction 0.434204 Eh
Thermal correction to Energy 0.458810 Eh
Thermal correction to Enthalpy 0.459755 Eh
Thermal correction to Gibbs Free Energy 0.377850 Eh
Sum of electronic and zero-point Energies -1232.175704 Eh
Sum of electronic and thermal Energies -1232.151097 Eh
Sum of electronic and thermal Enthalpies -1232.150153 Eh
Sum of electronic and thermal Free Energies -1232.232058 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4515 2.3629 -0.1380 3.4077

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.4873 -161.3284 -149.5852 -19.8879 -17.0730 5.5633

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