GENERAL INFO

Title: 000143924
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77570
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 15 Cl 1 N 2 O 1
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: -1072.10105594 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4570 -2.1293 0.0008 2.5801

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.6524 -96.3339 -101.0729 8.7705 -0.0122 -0.0064

JOB |

Energies

Energy Value Units
SCF Done: -1072.10099855 Eh
Zero-point correction 0.242257 Eh
Thermal correction to Energy 0.258090 Eh
Thermal correction to Enthalpy 0.259034 Eh
Thermal correction to Gibbs Free Energy 0.198541 Eh
Sum of electronic and zero-point Energies -1071.858741 Eh
Sum of electronic and thermal Energies -1071.842909 Eh
Sum of electronic and thermal Enthalpies -1071.841965 Eh
Sum of electronic and thermal Free Energies -1071.902458 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3277 2.2128 0.0008 2.5806

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7840 -96.1450 -101.0723 -9.3421 0.0011 -0.0010

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