GENERAL INFO

Title: 000181290
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106264
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 7 Cl 6 N 1 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: -3804.17207646 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6641 -1.6485 0.0045 6.8649

Quadrupole moment

XX YY ZZ XY XZ YZ
-234.9494 -205.3191 -199.9901 11.9262 -0.0274 0.0008

JOB |

Energies

Energy Value Units
SCF Done: -3804.17209365 Eh
Zero-point correction 0.206313 Eh
Thermal correction to Energy 0.231610 Eh
Thermal correction to Enthalpy 0.232555 Eh
Thermal correction to Gibbs Free Energy 0.146024 Eh
Sum of electronic and zero-point Energies -3803.965781 Eh
Sum of electronic and thermal Energies -3803.940483 Eh
Sum of electronic and thermal Enthalpies -3803.939539 Eh
Sum of electronic and thermal Free Energies -3804.026070 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8584 -0.3198 0.0045 6.8658

Quadrupole moment

XX YY ZZ XY XZ YZ
-242.5022 -201.7857 -199.9897 4.3747 -0.0287 -0.0052

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