GENERAL INFO

Title: 000188176
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118004
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 11 F 7 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: -1607.63060787 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7179 4.7674 -1.1297 6.8017

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.4747 -141.7076 -167.2146 -2.6807 -1.0527 -3.2514

JOB |

Energies

Energy Value Units
SCF Done: -1607.63061524 Eh
Zero-point correction 0.254982 Eh
Thermal correction to Energy 0.280451 Eh
Thermal correction to Enthalpy 0.281396 Eh
Thermal correction to Gibbs Free Energy 0.195462 Eh
Sum of electronic and zero-point Energies -1607.375633 Eh
Sum of electronic and thermal Energies -1607.350164 Eh
Sum of electronic and thermal Enthalpies -1607.349220 Eh
Sum of electronic and thermal Free Energies -1607.435153 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9075 4.4789 1.4518 6.8009

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.0702 -141.6063 -166.5772 0.3632 -1.6708 5.1426

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