GENERAL INFO

Title: 000158916
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96758
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 8 Cl 2 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: -1602.09010511 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1906 -0.6685 1.4543 3.5696

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.3586 -109.0710 -94.6616 -9.3168 -0.8940 -2.2340

JOB |

Energies

Energy Value Units
SCF Done: -1602.09014116 Eh
Zero-point correction 0.164485 Eh
Thermal correction to Energy 0.179567 Eh
Thermal correction to Enthalpy 0.180511 Eh
Thermal correction to Gibbs Free Energy 0.121012 Eh
Sum of electronic and zero-point Energies -1601.925656 Eh
Sum of electronic and thermal Energies -1601.910574 Eh
Sum of electronic and thermal Enthalpies -1601.909630 Eh
Sum of electronic and thermal Free Energies -1601.969129 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3585 -0.1471 -1.1997 3.5693

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4815 -106.6673 -97.8646 7.0569 -6.8640 6.5276

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