GENERAL INFO

Title: 000208992
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123143
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 F 2 N 2 O 2
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: -807.661165495 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7805 -2.8416 -0.8929 4.8129

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6769 -78.5407 -90.2146 -5.1425 -11.2998 1.1323

JOB |

Energies

Energy Value Units
SCF Done: -807.661135468 Eh
Zero-point correction 0.184829 Eh
Thermal correction to Energy 0.199537 Eh
Thermal correction to Enthalpy 0.200481 Eh
Thermal correction to Gibbs Free Energy 0.140422 Eh
Sum of electronic and zero-point Energies -807.476307 Eh
Sum of electronic and thermal Energies -807.461599 Eh
Sum of electronic and thermal Enthalpies -807.460655 Eh
Sum of electronic and thermal Free Energies -807.520713 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8779 2.8371 -0.2738 4.8127

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9342 -78.7486 -89.3643 8.2971 8.6638 -3.6216

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