GENERAL INFO

Title: 000122988
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91665
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: -1832.86452604 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7406 -3.6507 -0.9194 4.6565

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.5341 -145.4796 -151.3455 14.5378 5.5326 -9.6063

JOB |

Energies

Energy Value Units
SCF Done: -1832.86451595 Eh
Zero-point correction 0.256915 Eh
Thermal correction to Energy 0.278147 Eh
Thermal correction to Enthalpy 0.279092 Eh
Thermal correction to Gibbs Free Energy 0.202714 Eh
Sum of electronic and zero-point Energies -1832.607601 Eh
Sum of electronic and thermal Energies -1832.586369 Eh
Sum of electronic and thermal Enthalpies -1832.585424 Eh
Sum of electronic and thermal Free Energies -1832.661802 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8591 -2.8699 -2.2966 4.6567

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.9175 -153.7552 -141.2331 -15.6010 -9.4124 1.6419

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