GENERAL INFO

Title: 000064034
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40238
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 11 F 3 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: -1212.46678830 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4674 0.6817 2.1879 2.3388

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.2302 -140.3461 -134.8551 19.4870 1.7234 1.3394

JOB |

Energies

Energy Value Units
SCF Done: -1212.46680120 Eh
Zero-point correction 0.243900 Eh
Thermal correction to Energy 0.263911 Eh
Thermal correction to Enthalpy 0.264855 Eh
Thermal correction to Gibbs Free Energy 0.192170 Eh
Sum of electronic and zero-point Energies -1212.222901 Eh
Sum of electronic and thermal Energies -1212.202890 Eh
Sum of electronic and thermal Enthalpies -1212.201946 Eh
Sum of electronic and thermal Free Energies -1212.274631 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4848 0.6530 -2.1930 2.3389

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.2294 -138.1008 -134.9370 -20.1883 1.2505 -1.3581

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