GENERAL INFO

Title: 000046875
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30785
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 12 Cl 2 N 2 O 3
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: -1528.35461475 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0836 2.2037 1.2109 2.5159

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2006 -88.2606 -117.5168 0.9806 0.1720 -2.3622

JOB |

Energies

Energy Value Units
SCF Done: -1528.35461743 Eh
Zero-point correction 0.197226 Eh
Thermal correction to Energy 0.213531 Eh
Thermal correction to Enthalpy 0.214475 Eh
Thermal correction to Gibbs Free Energy 0.148515 Eh
Sum of electronic and zero-point Energies -1528.157392 Eh
Sum of electronic and thermal Energies -1528.141087 Eh
Sum of electronic and thermal Enthalpies -1528.140142 Eh
Sum of electronic and thermal Free Energies -1528.206102 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0343 1.2854 2.1627 2.5160

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2583 -118.9174 -89.3520 -0.0750 -0.0251 -2.8036

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