GENERAL INFO

Title: 000259840
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159921
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H8F2N2O
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: -921.561182285 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0005 2.2679 -0.0007 2.2679

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.0833 -105.5800 -110.7081 -0.0035 0.0002 -0.0010

JOB |

Energies

Energy Value Units
SCF Done: -921.561182284 Eh
Zero-point correction 0.186372 Eh
Thermal correction to Energy 0.201137 Eh
Thermal correction to Enthalpy 0.202082 Eh
Thermal correction to Gibbs Free Energy 0.142508 Eh
Sum of electronic and zero-point Energies -921.374810 Eh
Sum of electronic and thermal Energies -921.360045 Eh
Sum of electronic and thermal Enthalpies -921.359101 Eh
Sum of electronic and thermal Free Energies -921.418675 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 2.2679 0.0000 2.2679

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.0832 -105.8043 -110.7081 0.0000 0.0002 0.0004

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