GENERAL INFO

Title: 000040934
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27726
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 18 F 1 N 1 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: -1190.78292622 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1831 -3.7803 0.2435 4.9480

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.6788 -157.1859 -145.5168 -6.1745 -13.1478 -8.2780

JOB |

Energies

Energy Value Units
SCF Done: -1190.78297356 Eh
Zero-point correction 0.346816 Eh
Thermal correction to Energy 0.369526 Eh
Thermal correction to Enthalpy 0.370470 Eh
Thermal correction to Gibbs Free Energy 0.290510 Eh
Sum of electronic and zero-point Energies -1190.436157 Eh
Sum of electronic and thermal Energies -1190.413447 Eh
Sum of electronic and thermal Enthalpies -1190.412503 Eh
Sum of electronic and thermal Free Energies -1190.492464 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5532 3.4090 -0.4858 4.9480

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.8537 -153.4142 -149.4342 -4.9476 14.5859 8.1514

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