GENERAL INFO

Title: 000073627
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43877
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 20 F 3 N 1 O 6
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: -1615.89272290 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6568 -5.1232 -0.2684 7.6366

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.1514 -201.9968 -172.0582 -13.2619 -21.1668 6.6698

JOB |

Energies

Energy Value Units
SCF Done: -1615.89273276 Eh
Zero-point correction 0.377220 Eh
Thermal correction to Energy 0.407551 Eh
Thermal correction to Enthalpy 0.408495 Eh
Thermal correction to Gibbs Free Energy 0.312239 Eh
Sum of electronic and zero-point Energies -1615.515513 Eh
Sum of electronic and thermal Energies -1615.485182 Eh
Sum of electronic and thermal Enthalpies -1615.484238 Eh
Sum of electronic and thermal Free Energies -1615.580494 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2831 -5.2993 -1.5234 7.6364

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.1232 -202.5586 -166.3211 -11.7909 -23.1276 4.0775

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