GENERAL INFO

Title: 000019627
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15437
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 11 F 1 N 2 O 3
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: -935.889544022 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6986 0.4001 0.0414 0.8061

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.6239 -114.7286 -112.1870 -2.9496 -1.5339 -5.8834

JOB |

Energies

Energy Value Units
SCF Done: -935.889480413 Eh
Zero-point correction 0.219777 Eh
Thermal correction to Energy 0.236509 Eh
Thermal correction to Enthalpy 0.237454 Eh
Thermal correction to Gibbs Free Energy 0.174108 Eh
Sum of electronic and zero-point Energies -935.669703 Eh
Sum of electronic and thermal Energies -935.652971 Eh
Sum of electronic and thermal Enthalpies -935.652027 Eh
Sum of electronic and thermal Free Energies -935.715372 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7208 -0.3581 0.0396 0.8058

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.3584 -115.9898 -111.2403 -3.3664 0.7742 5.5341

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