GENERAL INFO

Title: 000154122
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97885
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 28 H 24 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: -1603.32909699 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7786 5.2407 0.0771 5.2987

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.2375 -220.4520 -200.8853 6.1698 -15.7023 -7.4591

JOB |

Energies

Energy Value Units
SCF Done: -1603.32906932 Eh
Zero-point correction 0.459856 Eh
Thermal correction to Energy 0.492352 Eh
Thermal correction to Enthalpy 0.493296 Eh
Thermal correction to Gibbs Free Energy 0.393829 Eh
Sum of electronic and zero-point Energies -1602.869213 Eh
Sum of electronic and thermal Energies -1602.836717 Eh
Sum of electronic and thermal Enthalpies -1602.835773 Eh
Sum of electronic and thermal Free Energies -1602.935240 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1711 -4.5593 2.6941 5.2985

Quadrupole moment

XX YY ZZ XY XZ YZ
-208.2485 -206.0246 -214.1919 15.0457 8.6992 9.0161

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