GENERAL INFO

Title: 000072249
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45976
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 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: -1258.28350747 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4699 -1.8039 3.7783 4.8611

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.2326 -119.9757 -105.0999 -1.5842 6.4545 -2.2731

JOB |

Energies

Energy Value Units
SCF Done: -1258.28356605 Eh
Zero-point correction 0.229166 Eh
Thermal correction to Energy 0.245740 Eh
Thermal correction to Enthalpy 0.246684 Eh
Thermal correction to Gibbs Free Energy 0.183048 Eh
Sum of electronic and zero-point Energies -1258.054400 Eh
Sum of electronic and thermal Energies -1258.037826 Eh
Sum of electronic and thermal Enthalpies -1258.036882 Eh
Sum of electronic and thermal Free Energies -1258.100518 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4160 2.0970 3.6614 4.8621

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.5495 -119.3936 -105.5378 -0.7716 -5.7809 3.3015

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