GENERAL INFO

Title: 000154087
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97899
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 28 H 22 F 1 N 5 O 2
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: -1602.13336898 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6175 -8.3434 -2.7714 9.9304

Quadrupole moment

XX YY ZZ XY XZ YZ
-213.1288 -199.0530 -213.9151 -0.2942 -3.2550 -4.8961

JOB |

Energies

Energy Value Units
SCF Done: -1602.13337235 Eh
Zero-point correction 0.437348 Eh
Thermal correction to Energy 0.469271 Eh
Thermal correction to Enthalpy 0.470215 Eh
Thermal correction to Gibbs Free Energy 0.371821 Eh
Sum of electronic and zero-point Energies -1601.696024 Eh
Sum of electronic and thermal Energies -1601.664102 Eh
Sum of electronic and thermal Enthalpies -1601.663157 Eh
Sum of electronic and thermal Free Energies -1601.761551 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7108 -6.3084 5.1201 9.9310

Quadrupole moment

XX YY ZZ XY XZ YZ
-212.3859 -198.6664 -216.8738 -0.4068 -2.2990 -1.0227

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