GENERAL INFO

Title: 000288556
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184068
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H12F2N2O2
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: -1075.26477849 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4525 0.1533 -0.1430 0.4987

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.5542 -126.1924 -124.0747 -1.5265 -3.2925 11.4095

JOB |

Energies

Energy Value Units
SCF Done: -1075.26481458 Eh
Zero-point correction 0.247716 Eh
Thermal correction to Energy 0.266097 Eh
Thermal correction to Enthalpy 0.267041 Eh
Thermal correction to Gibbs Free Energy 0.199136 Eh
Sum of electronic and zero-point Energies -1075.017099 Eh
Sum of electronic and thermal Energies -1074.998718 Eh
Sum of electronic and thermal Enthalpies -1074.997773 Eh
Sum of electronic and thermal Free Energies -1075.065679 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4519 -0.1318 -0.1648 0.4988

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.5636 -122.8824 -127.3721 -1.9961 2.9598 -11.2343

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