GENERAL INFO

Title: 000294254
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190138
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H15ClN2O2
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: -1033.06601071 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3673 -0.5624 0.3359 3.4305

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.6417 -96.9772 -82.6322 4.8672 0.0346 0.1695

JOB |

Energies

Energy Value Units
SCF Done: -1033.06604859 Eh
Zero-point correction 0.232978 Eh
Thermal correction to Energy 0.247198 Eh
Thermal correction to Enthalpy 0.248142 Eh
Thermal correction to Gibbs Free Energy 0.188440 Eh
Sum of electronic and zero-point Energies -1032.833070 Eh
Sum of electronic and thermal Energies -1032.818851 Eh
Sum of electronic and thermal Enthalpies -1032.817906 Eh
Sum of electronic and thermal Free Energies -1032.877609 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3200 -0.8024 -0.3198 3.4305

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3905 -96.3399 -82.8423 -6.1802 0.3373 1.7445

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