GENERAL INFO

Title: 000022536
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19113
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 10 Cl 2 N 2 O 5
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: -1829.55391289 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9356 -0.5512 1.7786 2.0839

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.3747 -133.9195 -130.3758 4.0031 -4.9503 -2.0872

JOB |

Energies

Energy Value Units
SCF Done: -1829.55391197 Eh
Zero-point correction 0.204188 Eh
Thermal correction to Energy 0.223903 Eh
Thermal correction to Enthalpy 0.224847 Eh
Thermal correction to Gibbs Free Energy 0.151618 Eh
Sum of electronic and zero-point Energies -1829.349724 Eh
Sum of electronic and thermal Energies -1829.330009 Eh
Sum of electronic and thermal Enthalpies -1829.329065 Eh
Sum of electronic and thermal Free Energies -1829.402294 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9389 -0.5552 -1.7758 2.0840

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.6522 -134.1010 -130.1534 -4.1356 -3.5831 1.9435

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