GENERAL INFO

Title: 000044083
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28979
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 7 Cl 1 N 2 O 7
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: -1479.92986603 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2480 1.1782 -4.3064 6.8901

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.2977 -140.7898 -127.5222 -4.2070 14.2706 -10.5191

JOB |

Energies

Energy Value Units
SCF Done: -1479.92983953 Eh
Zero-point correction 0.169349 Eh
Thermal correction to Energy 0.188092 Eh
Thermal correction to Enthalpy 0.189036 Eh
Thermal correction to Gibbs Free Energy 0.117371 Eh
Sum of electronic and zero-point Energies -1479.760491 Eh
Sum of electronic and thermal Energies -1479.741748 Eh
Sum of electronic and thermal Enthalpies -1479.740803 Eh
Sum of electronic and thermal Free Energies -1479.812468 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7774 1.4128 4.7598 6.8902

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.7492 -144.6486 -117.9652 -5.4300 -13.6372 1.2133

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