GENERAL INFO

Title: 000265066
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166915
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H7F2NO
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: -828.270850040 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0641 3.0481 -0.0015 5.0801

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.5553 -106.7207 -99.2411 -7.9740 -0.0119 -0.0036

JOB |

Energies

Energy Value Units
SCF Done: -828.270849371 Eh
Zero-point correction 0.166041 Eh
Thermal correction to Energy 0.179255 Eh
Thermal correction to Enthalpy 0.180199 Eh
Thermal correction to Gibbs Free Energy 0.126665 Eh
Sum of electronic and zero-point Energies -828.104808 Eh
Sum of electronic and thermal Energies -828.091595 Eh
Sum of electronic and thermal Enthalpies -828.090651 Eh
Sum of electronic and thermal Free Energies -828.144184 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0611 3.0520 0.0015 5.0801

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.6204 -106.7229 -99.2411 7.9473 -0.0124 0.0040

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