GENERAL INFO

Title: 000148779
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80007
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 16 Cl 2 N 6 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: -2052.86808607 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8733 5.7389 0.0169 5.8050

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.7071 -165.8320 -156.6023 2.7497 0.0666 0.3809

JOB |

Energies

Energy Value Units
SCF Done: -2052.86807293 Eh
Zero-point correction 0.298521 Eh
Thermal correction to Energy 0.324532 Eh
Thermal correction to Enthalpy 0.325476 Eh
Thermal correction to Gibbs Free Energy 0.235966 Eh
Sum of electronic and zero-point Energies -2052.569552 Eh
Sum of electronic and thermal Energies -2052.543541 Eh
Sum of electronic and thermal Enthalpies -2052.542597 Eh
Sum of electronic and thermal Free Energies -2052.632107 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8578 -5.7412 0.0058 5.8050

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.6639 -160.6120 -156.6182 3.2120 0.6763 -0.3134

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