GENERAL INFO

Title: 000175925
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106919
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 10 Cl 1 N 3 O 3
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: -1312.12193645 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2668 -1.5362 0.1946 4.5391

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7154 -113.0772 -120.5781 -7.6267 -1.7214 2.8374

JOB |

Energies

Energy Value Units
SCF Done: -1312.12193415 Eh
Zero-point correction 0.206383 Eh
Thermal correction to Energy 0.223627 Eh
Thermal correction to Enthalpy 0.224571 Eh
Thermal correction to Gibbs Free Energy 0.159264 Eh
Sum of electronic and zero-point Energies -1311.915552 Eh
Sum of electronic and thermal Energies -1311.898307 Eh
Sum of electronic and thermal Enthalpies -1311.897363 Eh
Sum of electronic and thermal Free Energies -1311.962670 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3031 -1.3842 -0.4153 4.5393

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5218 -112.7305 -119.3584 6.9438 -4.8422 -4.1419

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