GENERAL INFO

Title: 000294515
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186198
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H8ClNO4
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: -1010.32282686 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6969 -1.5556 -0.2623 1.7247

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.6355 -68.5548 -79.9810 -3.5323 -4.8736 -7.1620

JOB |

Energies

Energy Value Units
SCF Done: -1010.32282882 Eh
Zero-point correction 0.138052 Eh
Thermal correction to Energy 0.150024 Eh
Thermal correction to Enthalpy 0.150968 Eh
Thermal correction to Gibbs Free Energy 0.097303 Eh
Sum of electronic and zero-point Energies -1010.184777 Eh
Sum of electronic and thermal Energies -1010.172805 Eh
Sum of electronic and thermal Enthalpies -1010.171861 Eh
Sum of electronic and thermal Free Energies -1010.225525 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0826 1.1148 -0.7474 1.7243

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.0492 -82.1079 -67.7924 3.3780 -0.6115 -6.8592

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