GENERAL INFO

Title: 000295352
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189934
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H15ClN2O
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: -1072.10094401 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8953 -2.4362 0.1546 3.7871

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6186 -95.0622 -99.8729 14.8081 -1.8445 -2.6874

JOB |

Energies

Energy Value Units
SCF Done: -1072.10091337 Eh
Zero-point correction 0.242684 Eh
Thermal correction to Energy 0.258976 Eh
Thermal correction to Enthalpy 0.259920 Eh
Thermal correction to Gibbs Free Energy 0.196201 Eh
Sum of electronic and zero-point Energies -1071.858229 Eh
Sum of electronic and thermal Energies -1071.841938 Eh
Sum of electronic and thermal Enthalpies -1071.840994 Eh
Sum of electronic and thermal Free Energies -1071.904712 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8079 -2.5218 -0.3132 3.7870

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5401 -95.1744 -99.4987 -14.9835 -2.7996 3.1558

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