GENERAL INFO

Title: 000083780
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55204
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 6 Cl 2 N 2 O 5
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: -1865.11998995 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0451 0.4848 0.0543 0.4900

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.1446 -139.6892 -130.5665 -0.0522 1.8405 -0.1332

JOB |

Energies

Energy Value Units
SCF Done: -1865.11998498 Eh
Zero-point correction 0.164521 Eh
Thermal correction to Energy 0.182752 Eh
Thermal correction to Enthalpy 0.183696 Eh
Thermal correction to Gibbs Free Energy 0.114400 Eh
Sum of electronic and zero-point Energies -1864.955464 Eh
Sum of electronic and thermal Energies -1864.937233 Eh
Sum of electronic and thermal Enthalpies -1864.936289 Eh
Sum of electronic and thermal Free Energies -1865.005585 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0426 0.4851 -0.0546 0.4900

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.9340 -140.0469 -130.7757 -0.0242 4.0366 0.1299

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