GENERAL INFO

Title: 000262939
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168046
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: -1072.10181318 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8180 0.9579 3.6190 4.1618

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.9689 -83.7215 -96.0561 -4.0553 9.9692 -6.0006

JOB |

Energies

Energy Value Units
SCF Done: -1072.10183185 Eh
Zero-point correction 0.242585 Eh
Thermal correction to Energy 0.258446 Eh
Thermal correction to Enthalpy 0.259390 Eh
Thermal correction to Gibbs Free Energy 0.198842 Eh
Sum of electronic and zero-point Energies -1071.859247 Eh
Sum of electronic and thermal Energies -1071.843386 Eh
Sum of electronic and thermal Enthalpies -1071.842442 Eh
Sum of electronic and thermal Free Energies -1071.902990 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7596 -0.6336 3.7177 4.1616

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.2150 -82.5704 -96.5427 -1.5404 -9.5591 6.1201

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