GENERAL INFO

Title: 000092425
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60018
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 15 F 1 N 2 O 4
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: -1241.67553651 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1772 2.1734 -0.1086 4.7100

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.4304 -153.0537 -149.3368 -14.7574 -4.7616 6.2787

JOB |

Energies

Energy Value Units
SCF Done: -1241.67556280 Eh
Zero-point correction 0.301986 Eh
Thermal correction to Energy 0.324617 Eh
Thermal correction to Enthalpy 0.325561 Eh
Thermal correction to Gibbs Free Energy 0.248984 Eh
Sum of electronic and zero-point Energies -1241.373576 Eh
Sum of electronic and thermal Energies -1241.350946 Eh
Sum of electronic and thermal Enthalpies -1241.350002 Eh
Sum of electronic and thermal Free Energies -1241.426578 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2502 2.0178 -0.2177 4.7099

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.9921 -153.0376 -150.2310 -14.3412 -4.1202 6.6110

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