GENERAL INFO

Title: 000140002
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74041
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 15 Cl 2 N 1 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: -1553.49192814 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0752 -2.2580 0.9513 4.7550

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.4864 -113.8270 -115.6267 6.7988 -3.5770 -1.3466

JOB |

Energies

Energy Value Units
SCF Done: -1553.49183551 Eh
Zero-point correction 0.253906 Eh
Thermal correction to Energy 0.269145 Eh
Thermal correction to Enthalpy 0.270090 Eh
Thermal correction to Gibbs Free Energy 0.210038 Eh
Sum of electronic and zero-point Energies -1553.237930 Eh
Sum of electronic and thermal Energies -1553.222690 Eh
Sum of electronic and thermal Enthalpies -1553.221746 Eh
Sum of electronic and thermal Free Energies -1553.281797 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0214 2.5369 -0.0622 4.7551

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.4013 -113.2811 -116.3208 -8.3948 0.0632 -0.4225

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