GENERAL INFO

Title: 000154645
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97539
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 16 F 1 N 5 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: -1595.48727939 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5162 -1.2287 0.8321 3.8165

Quadrupole moment

XX YY ZZ XY XZ YZ
-239.1058 -204.9362 -187.9261 64.0194 -24.9033 -4.3647

JOB |

Energies

Energy Value Units
SCF Done: -1595.48727719 Eh
Zero-point correction 0.348401 Eh
Thermal correction to Energy 0.376628 Eh
Thermal correction to Enthalpy 0.377572 Eh
Thermal correction to Gibbs Free Energy 0.282459 Eh
Sum of electronic and zero-point Energies -1595.138876 Eh
Sum of electronic and thermal Energies -1595.110650 Eh
Sum of electronic and thermal Enthalpies -1595.109705 Eh
Sum of electronic and thermal Free Energies -1595.204818 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6560 0.8165 -0.7287 3.8163

Quadrupole moment

XX YY ZZ XY XZ YZ
-253.6232 -193.6691 -184.9096 -57.3031 26.2271 -8.7706

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