GENERAL INFO

Title: 000132826
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74586
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 25 F 1 N 4 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: -1660.58863757 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0351 8.4423 -5.0962 10.6549

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.9433 -205.8858 -204.2200 0.0865 9.1885 -3.3683

JOB |

Energies

Energy Value Units
SCF Done: -1660.58856066 Eh
Zero-point correction 0.465109 Eh
Thermal correction to Energy 0.496462 Eh
Thermal correction to Enthalpy 0.497406 Eh
Thermal correction to Gibbs Free Energy 0.400427 Eh
Sum of electronic and zero-point Energies -1660.123452 Eh
Sum of electronic and thermal Energies -1660.092099 Eh
Sum of electronic and thermal Enthalpies -1660.091155 Eh
Sum of electronic and thermal Free Energies -1660.188134 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1928 10.1196 0.9667 10.6553

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.7623 -201.2863 -209.1298 -4.3834 7.1739 -3.4012

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