GENERAL INFO

Title: 000243245
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147865
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H8ClNO3
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: -1125.44610327 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1454 -2.5250 0.0006 2.7727

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.0218 -91.9286 -96.5675 5.5371 -0.0049 -0.0022

JOB |

Energies

Energy Value Units
SCF Done: -1125.44610316 Eh
Zero-point correction 0.161761 Eh
Thermal correction to Energy 0.175637 Eh
Thermal correction to Enthalpy 0.176582 Eh
Thermal correction to Gibbs Free Energy 0.118959 Eh
Sum of electronic and zero-point Energies -1125.284342 Eh
Sum of electronic and thermal Energies -1125.270466 Eh
Sum of electronic and thermal Enthalpies -1125.269522 Eh
Sum of electronic and thermal Free Energies -1125.327144 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1651 2.5160 0.0002 2.7727

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2553 -91.7426 -96.5674 -4.5681 0.0037 -0.0014

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