GENERAL INFO

Title: 000015318
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12531
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 1 Cl 2 N 2 O 4
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: -1367.73653651 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1555 -2.4255 0.0231 2.4306

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.9988 -63.8826 -63.2238 0.3726 -1.6792 0.1277

JOB |

Energies

Energy Value Units
SCF Done: -1367.73653665 Eh
Zero-point correction 0.028325 Eh
Thermal correction to Energy 0.037493 Eh
Thermal correction to Enthalpy 0.038437 Eh
Thermal correction to Gibbs Free Energy -0.007648 Eh
Sum of electronic and zero-point Energies -1367.708211 Eh
Sum of electronic and thermal Energies -1367.699044 Eh
Sum of electronic and thermal Enthalpies -1367.698100 Eh
Sum of electronic and thermal Free Energies -1367.744185 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0019 -2.4307 0.0109 2.4307

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.3874 -65.4553 -62.8570 0.0062 0.4619 -0.0046

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