GENERAL INFO

Title: 000200132
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120311
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 10 F 2 N 4
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: -1223.45222688 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5618 2.3789 0.0000 2.4443

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.7881 -134.2146 -156.8445 3.9398 0.0001 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -1223.45222227 Eh
Zero-point correction 0.258577 Eh
Thermal correction to Energy 0.277122 Eh
Thermal correction to Enthalpy 0.278066 Eh
Thermal correction to Gibbs Free Energy 0.212094 Eh
Sum of electronic and zero-point Energies -1223.193645 Eh
Sum of electronic and thermal Energies -1223.175100 Eh
Sum of electronic and thermal Enthalpies -1223.174156 Eh
Sum of electronic and thermal Free Energies -1223.240128 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5495 2.3818 0.0000 2.4444

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.8279 -133.9626 -156.8446 -3.8377 0.0001 0.0004

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