GENERAL INFO

Title: 000096751
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64039
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -997.943062383 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 0.0001 0.0035 0.0035

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.0699 -112.2310 -118.0692 -31.6741 -0.0484 -0.0529

JOB |

Energies

Energy Value Units
SCF Done: -997.943060195 Eh
Zero-point correction 0.213663 Eh
Thermal correction to Energy 0.230765 Eh
Thermal correction to Enthalpy 0.231709 Eh
Thermal correction to Gibbs Free Energy 0.164419 Eh
Sum of electronic and zero-point Energies -997.729397 Eh
Sum of electronic and thermal Energies -997.712295 Eh
Sum of electronic and thermal Enthalpies -997.711351 Eh
Sum of electronic and thermal Free Energies -997.778641 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 -0.0001 0.0035 0.0035

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.2909 -112.0102 -118.0690 -31.6600 0.0056 0.0581

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