GENERAL INFO

Title: 000237492
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144449
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H8ClNO4
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: -1276.70746625 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0287 -2.1588 0.2450 2.4039

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7358 -128.7499 -110.4741 -10.5625 2.3053 2.6367

JOB |

Energies

Energy Value Units
SCF Done: -1276.70749824 Eh
Zero-point correction 0.178735 Eh
Thermal correction to Energy 0.194339 Eh
Thermal correction to Enthalpy 0.195283 Eh
Thermal correction to Gibbs Free Energy 0.133982 Eh
Sum of electronic and zero-point Energies -1276.528764 Eh
Sum of electronic and thermal Energies -1276.513159 Eh
Sum of electronic and thermal Enthalpies -1276.512215 Eh
Sum of electronic and thermal Free Energies -1276.573517 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9927 -2.1891 0.0245 2.4038

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7764 -128.7693 -110.1298 10.0858 0.0284 -0.0427

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