GENERAL INFO

Title: 000040775
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27827
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 11 Cl 1 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: -1256.99314474 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9594 1.6809 -2.2343 6.5827

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.0789 -108.7834 -103.6053 -10.7406 16.1016 -3.4039

JOB |

Energies

Energy Value Units
SCF Done: -1256.99316138 Eh
Zero-point correction 0.204678 Eh
Thermal correction to Energy 0.221494 Eh
Thermal correction to Enthalpy 0.222439 Eh
Thermal correction to Gibbs Free Energy 0.156234 Eh
Sum of electronic and zero-point Energies -1256.788483 Eh
Sum of electronic and thermal Energies -1256.771667 Eh
Sum of electronic and thermal Enthalpies -1256.770723 Eh
Sum of electronic and thermal Free Energies -1256.836927 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9100 -1.9207 2.1719 6.5829

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.2622 -108.0501 -103.3866 11.7032 -13.0125 -4.3761

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