GENERAL INFO

Title: 000155536
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95985
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 5 Cl 1 F 5 N 3 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: -1920.94395067 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8281 -0.1551 -1.6585 2.4732

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.5978 -171.6894 -153.6994 -3.6190 -2.7672 6.0632

JOB |

Energies

Energy Value Units
SCF Done: -1920.94398111 Eh
Zero-point correction 0.172943 Eh
Thermal correction to Energy 0.195564 Eh
Thermal correction to Enthalpy 0.196508 Eh
Thermal correction to Gibbs Free Energy 0.118971 Eh
Sum of electronic and zero-point Energies -1920.771038 Eh
Sum of electronic and thermal Energies -1920.748417 Eh
Sum of electronic and thermal Enthalpies -1920.747473 Eh
Sum of electronic and thermal Free Energies -1920.825010 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8294 -0.3725 -1.6220 2.4731

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.7204 -172.6912 -151.9685 -3.1527 4.2579 2.3042

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