GENERAL INFO

Title: 000133873
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68112
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 13 Cl 2 N 1 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: -1587.38545789 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2974 -2.1218 1.1171 3.3208

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.0979 -108.3644 -101.7311 6.4271 3.2442 -2.2771

JOB |

Energies

Energy Value Units
SCF Done: -1587.38543303 Eh
Zero-point correction 0.208001 Eh
Thermal correction to Energy 0.226157 Eh
Thermal correction to Enthalpy 0.227101 Eh
Thermal correction to Gibbs Free Energy 0.157692 Eh
Sum of electronic and zero-point Energies -1587.177432 Eh
Sum of electronic and thermal Energies -1587.159276 Eh
Sum of electronic and thermal Enthalpies -1587.158332 Eh
Sum of electronic and thermal Free Energies -1587.227741 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3792 0.9575 2.1103 3.3213

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.8820 -107.5712 -101.3498 6.4695 -0.3808 -2.1015

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