GENERAL INFO

Title: 000270851
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172449
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H11ClIN3O4
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: -1361.18911981 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3740 2.1064 -0.2562 2.1546

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.2992 -137.9964 -137.6645 -8.1310 -1.5200 -3.8494

JOB |

Energies

Energy Value Units
SCF Done: -1361.18916768 Eh
Zero-point correction 0.218195 Eh
Thermal correction to Energy 0.236735 Eh
Thermal correction to Enthalpy 0.237679 Eh
Thermal correction to Gibbs Free Energy 0.168820 Eh
Sum of electronic and zero-point Energies -1360.970972 Eh
Sum of electronic and thermal Energies -1360.952433 Eh
Sum of electronic and thermal Enthalpies -1360.951489 Eh
Sum of electronic and thermal Free Energies -1361.020348 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0119 -2.0872 0.5361 2.1550

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.8222 -143.7099 -136.5833 8.1432 0.7591 -3.9162

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