GENERAL INFO

Title: 000217012
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125952
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H19F3N2O5
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: -1556.90171658 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1002 4.4737 -3.6381 6.1369

Quadrupole moment

XX YY ZZ XY XZ YZ
-213.3469 -179.0871 -165.4011 -9.4130 -19.9832 -4.4824

JOB |

Energies

Energy Value Units
SCF Done: -1556.90176660 Eh
Zero-point correction 0.363416 Eh
Thermal correction to Energy 0.391055 Eh
Thermal correction to Enthalpy 0.391999 Eh
Thermal correction to Gibbs Free Energy 0.301070 Eh
Sum of electronic and zero-point Energies -1556.538351 Eh
Sum of electronic and thermal Energies -1556.510712 Eh
Sum of electronic and thermal Enthalpies -1556.509768 Eh
Sum of electronic and thermal Free Energies -1556.600696 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7594 5.4002 2.3258 6.1373

Quadrupole moment

XX YY ZZ XY XZ YZ
-217.1160 -172.7173 -163.9271 4.3889 -17.4475 9.8933

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