GENERAL INFO

Title: 000066675
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39229
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 Cl 1 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: -1202.85777868 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3249 3.7287 -0.0605 3.9576

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5003 -109.7740 -99.9903 24.0951 0.2555 -0.8971

JOB |

Energies

Energy Value Units
SCF Done: -1202.85777856 Eh
Zero-point correction 0.208447 Eh
Thermal correction to Energy 0.225193 Eh
Thermal correction to Enthalpy 0.226137 Eh
Thermal correction to Gibbs Free Energy 0.162002 Eh
Sum of electronic and zero-point Energies -1202.649331 Eh
Sum of electronic and thermal Energies -1202.632586 Eh
Sum of electronic and thermal Enthalpies -1202.631641 Eh
Sum of electronic and thermal Free Energies -1202.695777 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2586 -3.7520 0.0298 3.9576

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.0337 -112.1209 -100.0222 24.4873 -0.2195 -0.0814

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