GENERAL INFO

Title: 000179549
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110022
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 7 Cl 5 N 2 O 2
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: -2906.23619369 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9036 1.2232 1.0319 3.3154

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.0227 -132.9837 -142.8475 -0.8680 4.0363 2.0919

JOB |

Energies

Energy Value Units
SCF Done: -2906.23627014 Eh
Zero-point correction 0.152856 Eh
Thermal correction to Energy 0.171784 Eh
Thermal correction to Enthalpy 0.172728 Eh
Thermal correction to Gibbs Free Energy 0.102084 Eh
Sum of electronic and zero-point Energies -2906.083414 Eh
Sum of electronic and thermal Energies -2906.064486 Eh
Sum of electronic and thermal Enthalpies -2906.063542 Eh
Sum of electronic and thermal Free Energies -2906.134186 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8622 1.4776 -0.7860 3.3156

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.7993 -132.8977 -142.7889 0.9623 4.1177 0.1647

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