GENERAL INFO

Title: 000122987
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91666
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 14 Cl 2 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: -1832.86675512 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1671 -5.4824 0.2534 8.2556

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.0579 -127.3419 -151.8007 -7.0755 5.0228 -3.9725

JOB |

Energies

Energy Value Units
SCF Done: -1832.86669965 Eh
Zero-point correction 0.257006 Eh
Thermal correction to Energy 0.278081 Eh
Thermal correction to Enthalpy 0.279025 Eh
Thermal correction to Gibbs Free Energy 0.203341 Eh
Sum of electronic and zero-point Energies -1832.609694 Eh
Sum of electronic and thermal Energies -1832.588619 Eh
Sum of electronic and thermal Enthalpies -1832.587674 Eh
Sum of electronic and thermal Free Energies -1832.663359 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5432 -4.9320 -3.6201 8.2557

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.1766 -133.4761 -141.0274 0.3322 2.4910 14.1112

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