GENERAL INFO

Title: 000262730
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168207
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H14ClNO3
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: -1052.94054235 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2970 -3.3284 -0.2888 4.0544

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.3740 -96.1090 -82.8896 1.6024 1.2065 -2.3159

JOB |

Energies

Energy Value Units
SCF Done: -1052.94048896 Eh
Zero-point correction 0.215086 Eh
Thermal correction to Energy 0.230860 Eh
Thermal correction to Enthalpy 0.231805 Eh
Thermal correction to Gibbs Free Energy 0.169740 Eh
Sum of electronic and zero-point Energies -1052.725403 Eh
Sum of electronic and thermal Energies -1052.709629 Eh
Sum of electronic and thermal Enthalpies -1052.708684 Eh
Sum of electronic and thermal Free Energies -1052.770749 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4110 3.2594 -0.0291 4.0543

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2165 -97.4809 -82.3091 1.9642 -0.0971 0.1720

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