GENERAL INFO

Title: 000222366
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129976
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H16ClNO2
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: -978.961983650 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2288 0.6201 -2.5086 3.4125

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2265 -82.7877 -83.7641 -2.9129 -0.3864 5.7804

JOB |

Energies

Energy Value Units
SCF Done: -978.961997284 Eh
Zero-point correction 0.234812 Eh
Thermal correction to Energy 0.249970 Eh
Thermal correction to Enthalpy 0.250914 Eh
Thermal correction to Gibbs Free Energy 0.187791 Eh
Sum of electronic and zero-point Energies -978.727185 Eh
Sum of electronic and thermal Energies -978.712027 Eh
Sum of electronic and thermal Enthalpies -978.711083 Eh
Sum of electronic and thermal Free Energies -978.774206 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9026 1.7774 2.2054 3.4122

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2711 -88.6705 -79.6886 1.7058 -1.6813 -5.0457

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