GENERAL INFO

Title: 000122823
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91766
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 22 F 1 N 3 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: -1338.63542511 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.0832 -6.5613 -0.0230 10.4110

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.1178 -163.2073 -157.2943 11.5625 7.2227 0.7024

JOB |

Energies

Energy Value Units
SCF Done: -1338.63536312 Eh
Zero-point correction 0.394145 Eh
Thermal correction to Energy 0.419518 Eh
Thermal correction to Enthalpy 0.420462 Eh
Thermal correction to Gibbs Free Energy 0.338244 Eh
Sum of electronic and zero-point Energies -1338.241218 Eh
Sum of electronic and thermal Energies -1338.215845 Eh
Sum of electronic and thermal Enthalpies -1338.214901 Eh
Sum of electronic and thermal Free Energies -1338.297120 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.1066 6.2379 1.9394 10.4110

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.5565 -162.3777 -158.5271 13.9770 -2.8239 -2.4157

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