GENERAL INFO

Title: 000036237
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23944
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 7 Cl 1 N 2 O 6
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: -1518.96008472 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9933 -4.2118 0.9941 5.8885

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.8934 -136.3349 -127.8600 2.3857 -4.3872 -2.9095

JOB |

Energies

Energy Value Units
SCF Done: -1518.96009033 Eh
Zero-point correction 0.183469 Eh
Thermal correction to Energy 0.202236 Eh
Thermal correction to Enthalpy 0.203180 Eh
Thermal correction to Gibbs Free Energy 0.133108 Eh
Sum of electronic and zero-point Energies -1518.776621 Eh
Sum of electronic and thermal Energies -1518.757854 Eh
Sum of electronic and thermal Enthalpies -1518.756910 Eh
Sum of electronic and thermal Free Energies -1518.826982 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0071 -4.3098 -0.2152 5.8888

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.7412 -135.0956 -129.0483 -4.5060 -3.8386 4.0797

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