GENERAL INFO

Title: 000253657
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158187
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H8ClNO4
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: -1314.67360903 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4442 -0.0675 1.0542 5.5457

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.2751 -117.1871 -108.6717 -0.7674 -1.0502 -1.5975

JOB |

Energies

Energy Value Units
SCF Done: -1314.67364327 Eh
Zero-point correction 0.182948 Eh
Thermal correction to Energy 0.198987 Eh
Thermal correction to Enthalpy 0.199931 Eh
Thermal correction to Gibbs Free Energy 0.136307 Eh
Sum of electronic and zero-point Energies -1314.490695 Eh
Sum of electronic and thermal Energies -1314.474656 Eh
Sum of electronic and thermal Enthalpies -1314.473712 Eh
Sum of electronic and thermal Free Energies -1314.537336 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4617 -0.9610 -0.0039 5.5456

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.5974 -108.4805 -117.4547 0.8458 0.0161 0.0162

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