GENERAL INFO

Title: 000097611
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62714
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 20 F 2 N 8 O 5
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: -1785.86337385 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6301 1.8049 -0.5949 2.5038

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.9178 -184.5857 -209.2267 0.4005 -29.0858 -4.9832

JOB |

Energies

Energy Value Units
SCF Done: -1785.86327674 Eh
Zero-point correction 0.402764 Eh
Thermal correction to Energy 0.435639 Eh
Thermal correction to Enthalpy 0.436584 Eh
Thermal correction to Gibbs Free Energy 0.332796 Eh
Sum of electronic and zero-point Energies -1785.460512 Eh
Sum of electronic and thermal Energies -1785.427637 Eh
Sum of electronic and thermal Enthalpies -1785.426693 Eh
Sum of electronic and thermal Free Energies -1785.530480 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7978 -1.7217 -0.2674 2.5035

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.2144 -184.3711 -211.0524 5.1317 28.2365 -1.7890

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