GENERAL INFO

Title: 000027838
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18356
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 12 F 3 N 1 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: -1270.64355522 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.1115 -6.4071 0.2663 11.9735

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.9561 -117.6270 -141.6752 -6.3510 -0.0506 -1.9540

JOB |

Energies

Energy Value Units
SCF Done: -1270.64352138 Eh
Zero-point correction 0.253376 Eh
Thermal correction to Energy 0.274656 Eh
Thermal correction to Enthalpy 0.275600 Eh
Thermal correction to Gibbs Free Energy 0.199847 Eh
Sum of electronic and zero-point Energies -1270.390145 Eh
Sum of electronic and thermal Energies -1270.368866 Eh
Sum of electronic and thermal Enthalpies -1270.367921 Eh
Sum of electronic and thermal Free Energies -1270.443674 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.6913 5.3907 -0.1203 11.9740

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.0252 -116.4763 -141.8244 4.4895 -0.7258 0.0927

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