GENERAL INFO

Title: 000052829
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33763
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 28 F 1 N 1 O 4
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: -1346.97841193 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0149 -2.6813 -1.0469 3.5135

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.9035 -161.7635 -183.8500 -9.6619 5.2328 7.8336

JOB |

Energies

Energy Value Units
SCF Done: -1346.97838983 Eh
Zero-point correction 0.464547 Eh
Thermal correction to Energy 0.493315 Eh
Thermal correction to Enthalpy 0.494259 Eh
Thermal correction to Gibbs Free Energy 0.401358 Eh
Sum of electronic and zero-point Energies -1346.513843 Eh
Sum of electronic and thermal Energies -1346.485075 Eh
Sum of electronic and thermal Enthalpies -1346.484131 Eh
Sum of electronic and thermal Free Energies -1346.577032 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0109 -2.8174 0.5999 3.5130

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.3862 -159.9658 -186.0702 8.7676 6.8232 -3.6650

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