GENERAL INFO

Title: 000157546
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95000
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 4 Br 1 Cl 1 F 6 N 4 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: -2088.17391592 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7562 -1.2806 1.3165 1.9862

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.5794 -195.6186 -181.9443 -8.4441 4.2674 3.9733

JOB |

Energies

Energy Value Units
SCF Done: -2088.17389523 Eh
Zero-point correction 0.170572 Eh
Thermal correction to Energy 0.195778 Eh
Thermal correction to Enthalpy 0.196722 Eh
Thermal correction to Gibbs Free Energy 0.112251 Eh
Sum of electronic and zero-point Energies -2088.003323 Eh
Sum of electronic and thermal Energies -2087.978118 Eh
Sum of electronic and thermal Enthalpies -2087.977173 Eh
Sum of electronic and thermal Free Energies -2088.061644 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8271 1.8053 0.0185 1.9858

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.6517 -194.3963 -184.1593 9.1901 1.4876 -5.6306

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