GENERAL INFO

Title: 000146912
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78378
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 9 F 3 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: -1134.11879958 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6726 -4.5610 0.2959 4.8670

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.9011 -109.6081 -117.1043 -2.7455 -6.3473 -7.4897

JOB |

Energies

Energy Value Units
SCF Done: -1134.11880295 Eh
Zero-point correction 0.202575 Eh
Thermal correction to Energy 0.219963 Eh
Thermal correction to Enthalpy 0.220907 Eh
Thermal correction to Gibbs Free Energy 0.155468 Eh
Sum of electronic and zero-point Energies -1133.916228 Eh
Sum of electronic and thermal Energies -1133.898840 Eh
Sum of electronic and thermal Enthalpies -1133.897896 Eh
Sum of electronic and thermal Free Energies -1133.963335 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6523 4.5726 0.2196 4.8669

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.0932 -109.4720 -117.4790 -3.4944 7.1058 7.3036

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