GENERAL INFO

Title: 000213049
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125070
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H21F2N3O7
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: -1701.22646592 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0461 -0.4374 -1.2282 7.1657

Quadrupole moment

XX YY ZZ XY XZ YZ
-226.3393 -222.3383 -180.6888 5.4611 41.3129 -14.1703

JOB |

Energies

Energy Value Units
SCF Done: -1701.22643935 Eh
Zero-point correction 0.402113 Eh
Thermal correction to Energy 0.432559 Eh
Thermal correction to Enthalpy 0.433503 Eh
Thermal correction to Gibbs Free Energy 0.335729 Eh
Sum of electronic and zero-point Energies -1700.824326 Eh
Sum of electronic and thermal Energies -1700.793881 Eh
Sum of electronic and thermal Enthalpies -1700.792937 Eh
Sum of electronic and thermal Free Energies -1700.890711 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0513 -0.2839 -1.2435 7.1657

Quadrupole moment

XX YY ZZ XY XZ YZ
-222.6442 -222.3787 -181.0092 6.1047 42.4083 -12.9129

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