GENERAL INFO

Title: 000042375
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31917
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 17 Cl 2 N 1 O 2
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: -1629.81679566 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2011 -1.2329 0.8735 4.4646

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.2197 -115.3841 -124.1268 -9.3051 -6.7047 -1.1942

JOB |

Energies

Energy Value Units
SCF Done: -1629.81674971 Eh
Zero-point correction 0.274162 Eh
Thermal correction to Energy 0.294224 Eh
Thermal correction to Enthalpy 0.295168 Eh
Thermal correction to Gibbs Free Energy 0.224953 Eh
Sum of electronic and zero-point Energies -1629.542587 Eh
Sum of electronic and thermal Energies -1629.522526 Eh
Sum of electronic and thermal Enthalpies -1629.521581 Eh
Sum of electronic and thermal Free Energies -1629.591797 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2625 0.6572 1.1531 4.4643

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.1482 -114.2295 -123.3993 -8.8204 4.7658 2.5732

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