GENERAL INFO

Title: 000158535
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97036
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: -2088.17276857 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4568 -0.6565 0.8140 1.1412

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.8328 -193.5950 -183.5818 -10.2268 4.2744 3.7153

JOB |

Energies

Energy Value Units
SCF Done: -2088.17281688 Eh
Zero-point correction 0.170523 Eh
Thermal correction to Energy 0.196648 Eh
Thermal correction to Enthalpy 0.197593 Eh
Thermal correction to Gibbs Free Energy 0.109777 Eh
Sum of electronic and zero-point Energies -2088.002294 Eh
Sum of electronic and thermal Energies -2087.976169 Eh
Sum of electronic and thermal Enthalpies -2087.975224 Eh
Sum of electronic and thermal Free Energies -2088.063040 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4955 0.9974 -0.2487 1.1411

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.3722 -193.7144 -183.2652 11.3855 1.6591 -2.9028

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