GENERAL INFO

Title: 000037789
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25305
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 14 F 1 N 1 O 5
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: -1261.59708890 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5942 1.2732 0.1870 2.0488

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.7056 -141.2741 -150.2689 -4.5139 6.3732 -0.5728

JOB |

Energies

Energy Value Units
SCF Done: -1261.59707698 Eh
Zero-point correction 0.289573 Eh
Thermal correction to Energy 0.311508 Eh
Thermal correction to Enthalpy 0.312452 Eh
Thermal correction to Gibbs Free Energy 0.235517 Eh
Sum of electronic and zero-point Energies -1261.307504 Eh
Sum of electronic and thermal Energies -1261.285569 Eh
Sum of electronic and thermal Enthalpies -1261.284625 Eh
Sum of electronic and thermal Free Energies -1261.361560 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6189 1.2403 0.1960 2.0488

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.9480 -141.0617 -150.3635 -4.6322 6.2050 -0.5638

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