GENERAL INFO

Title: 000273825
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170309
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H8ClNO4
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: -1124.45203621 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0995 0.8223 -1.5780 2.7521

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.7008 -100.8393 -88.7163 2.0022 10.3618 -1.6004

JOB |

Energies

Energy Value Units
SCF Done: -1124.45208179 Eh
Zero-point correction 0.154506 Eh
Thermal correction to Energy 0.168499 Eh
Thermal correction to Enthalpy 0.169443 Eh
Thermal correction to Gibbs Free Energy 0.111346 Eh
Sum of electronic and zero-point Energies -1124.297576 Eh
Sum of electronic and thermal Energies -1124.283583 Eh
Sum of electronic and thermal Enthalpies -1124.282638 Eh
Sum of electronic and thermal Free Energies -1124.340736 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2191 -0.4619 -1.5608 2.7521

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.5337 -101.1699 -86.7534 3.3696 -10.7398 -1.0771

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