GENERAL INFO

Title: 000202904
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121034
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 10 F 3 N 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: -1111.43605956 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3129 -1.8765 0.8989 5.7058

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.8555 -116.6183 -128.6252 -2.0353 10.6419 -0.4639

JOB |

Energies

Energy Value Units
SCF Done: -1111.43611469 Eh
Zero-point correction 0.224708 Eh
Thermal correction to Energy 0.242366 Eh
Thermal correction to Enthalpy 0.243310 Eh
Thermal correction to Gibbs Free Energy 0.175474 Eh
Sum of electronic and zero-point Energies -1111.211406 Eh
Sum of electronic and thermal Energies -1111.193748 Eh
Sum of electronic and thermal Enthalpies -1111.192804 Eh
Sum of electronic and thermal Free Energies -1111.260641 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4369 -1.5612 -0.7501 5.7061

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.5930 -116.1287 -128.9165 2.8414 10.4705 -0.2102

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