GENERAL INFO

Title: 000029951
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21147
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 7 Cl 1 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: -1405.73995904 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7699 -4.2823 -2.0660 6.7349

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.4444 -123.7523 -117.7539 -8.7858 8.9300 0.1911

JOB |

Energies

Energy Value Units
SCF Done: -1405.73999243 Eh
Zero-point correction 0.173778 Eh
Thermal correction to Energy 0.190776 Eh
Thermal correction to Enthalpy 0.191720 Eh
Thermal correction to Gibbs Free Energy 0.125479 Eh
Sum of electronic and zero-point Energies -1405.566214 Eh
Sum of electronic and thermal Energies -1405.549216 Eh
Sum of electronic and thermal Enthalpies -1405.548272 Eh
Sum of electronic and thermal Free Energies -1405.614513 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2332 -3.2442 2.7289 6.7348

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.2252 -127.1937 -117.5842 12.8775 7.9222 -0.1621

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