GENERAL INFO

Title: 000116244
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93605
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -959.879015497 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1284 -3.3589 2.9178 5.4390

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.7501 -106.1761 -111.3130 21.1259 -4.9294 0.7756

JOB |

Energies

Energy Value Units
SCF Done: -959.879007356 Eh
Zero-point correction 0.208168 Eh
Thermal correction to Energy 0.224383 Eh
Thermal correction to Enthalpy 0.225327 Eh
Thermal correction to Gibbs Free Energy 0.161448 Eh
Sum of electronic and zero-point Energies -959.670840 Eh
Sum of electronic and thermal Energies -959.654625 Eh
Sum of electronic and thermal Enthalpies -959.653680 Eh
Sum of electronic and thermal Free Energies -959.717559 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1907 3.2717 2.9493 5.4390

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.2229 -105.2708 -111.3830 20.2107 4.6951 -0.4900

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