GENERAL INFO

Title: 000177908
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104952
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 18 F 2 N 4 O 1
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: -1379.38532337 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4114 -3.0710 0.4620 3.4112

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.7785 -183.3361 -158.5893 -7.6058 -16.8808 3.5066

JOB |

Energies

Energy Value Units
SCF Done: -1379.38526659 Eh
Zero-point correction 0.360004 Eh
Thermal correction to Energy 0.384896 Eh
Thermal correction to Enthalpy 0.385840 Eh
Thermal correction to Gibbs Free Energy 0.302484 Eh
Sum of electronic and zero-point Energies -1379.025263 Eh
Sum of electronic and thermal Energies -1379.000370 Eh
Sum of electronic and thermal Enthalpies -1378.999426 Eh
Sum of electronic and thermal Free Energies -1379.082782 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4586 -3.0840 -0.0326 3.4117

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.4618 -183.7277 -157.7788 -4.9195 -17.6280 -0.3596

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