GENERAL INFO

Title: 000110097
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89120
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 6 Cl 4 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: -2749.12007398 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4910 -0.9582 -0.7730 1.3255

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.9109 -155.8660 -170.0955 -2.8778 6.7280 3.0374

JOB |

Energies

Energy Value Units
SCF Done: -2749.12001273 Eh
Zero-point correction 0.178317 Eh
Thermal correction to Energy 0.199473 Eh
Thermal correction to Enthalpy 0.200417 Eh
Thermal correction to Gibbs Free Energy 0.125319 Eh
Sum of electronic and zero-point Energies -2748.941696 Eh
Sum of electronic and thermal Energies -2748.920540 Eh
Sum of electronic and thermal Enthalpies -2748.919596 Eh
Sum of electronic and thermal Free Energies -2748.994693 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4788 1.0268 -0.6870 1.3250

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.0310 -155.1094 -171.0313 -1.5016 -6.7481 -1.7584

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