GENERAL INFO

Title: 000269683
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163450
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H8ClNO5
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: -1351.72895007 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5628 -3.3610 0.0733 4.8985

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.5130 -117.8777 -109.5679 -15.4496 0.5574 2.2535

JOB |

Energies

Energy Value Units
SCF Done: -1351.72897705 Eh
Zero-point correction 0.181004 Eh
Thermal correction to Energy 0.197560 Eh
Thermal correction to Enthalpy 0.198504 Eh
Thermal correction to Gibbs Free Energy 0.133056 Eh
Sum of electronic and zero-point Energies -1351.547973 Eh
Sum of electronic and thermal Energies -1351.531417 Eh
Sum of electronic and thermal Enthalpies -1351.530473 Eh
Sum of electronic and thermal Free Energies -1351.595921 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2723 3.6423 0.1607 4.8989

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.6556 -119.5073 -109.6938 -18.1211 0.1263 -1.6936

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