GENERAL INFO

Title: 000295513
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189807
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H19ClN2O2
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: -1111.56548654 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9115 -0.1192 -0.2831 1.9360

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.6652 -108.0047 -95.5966 2.1779 1.9989 3.4554

JOB |

Energies

Energy Value Units
SCF Done: -1111.56544141 Eh
Zero-point correction 0.288477 Eh
Thermal correction to Energy 0.305316 Eh
Thermal correction to Enthalpy 0.306261 Eh
Thermal correction to Gibbs Free Energy 0.241104 Eh
Sum of electronic and zero-point Energies -1111.276964 Eh
Sum of electronic and thermal Energies -1111.260125 Eh
Sum of electronic and thermal Enthalpies -1111.259181 Eh
Sum of electronic and thermal Free Energies -1111.324337 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9053 -0.1921 -0.2858 1.9362

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1188 -108.8417 -94.9719 1.2767 2.2859 1.8102

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