GENERAL INFO

Title: 000053327
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33428
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 13 F 1 N 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: -939.963874481 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5264 0.0005 -0.3477 0.6309

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.0264 -109.6916 -127.1251 -0.0021 2.7423 -0.0169

JOB |

Energies

Energy Value Units
SCF Done: -939.963878361 Eh
Zero-point correction 0.265505 Eh
Thermal correction to Energy 0.281482 Eh
Thermal correction to Enthalpy 0.282426 Eh
Thermal correction to Gibbs Free Energy 0.221703 Eh
Sum of electronic and zero-point Energies -939.698373 Eh
Sum of electronic and thermal Energies -939.682396 Eh
Sum of electronic and thermal Enthalpies -939.681452 Eh
Sum of electronic and thermal Free Energies -939.742175 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5166 0.0004 0.3620 0.6308

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.2570 -109.6913 -126.9596 0.0169 2.7786 0.0029

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