GENERAL INFO

Title: 000186933
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112102
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 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: -1203.65048247 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7186 -3.2958 0.2431 4.2793

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.7252 -131.4321 -142.2566 15.5675 -1.0403 7.9564

JOB |

Energies

Energy Value Units
SCF Done: -1203.65052552 Eh
Zero-point correction 0.294698 Eh
Thermal correction to Energy 0.317174 Eh
Thermal correction to Enthalpy 0.318118 Eh
Thermal correction to Gibbs Free Energy 0.239417 Eh
Sum of electronic and zero-point Energies -1203.355828 Eh
Sum of electronic and thermal Energies -1203.333351 Eh
Sum of electronic and thermal Enthalpies -1203.332407 Eh
Sum of electronic and thermal Free Energies -1203.411109 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6412 2.9566 -1.6107 4.2792

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.5581 -125.9826 -148.2872 -9.7918 9.2719 -0.0244

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