GENERAL INFO

Title: 000186139
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110660
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 13 Cl 2 N 1 O 3
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: -1664.54616974 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3624 1.1902 -1.9598 4.0698

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.8798 -125.2311 -117.9729 0.7983 -1.7290 6.8602

JOB |

Energies

Energy Value Units
SCF Done: -1664.54617536 Eh
Zero-point correction 0.229633 Eh
Thermal correction to Energy 0.248238 Eh
Thermal correction to Enthalpy 0.249182 Eh
Thermal correction to Gibbs Free Energy 0.180732 Eh
Sum of electronic and zero-point Energies -1664.316542 Eh
Sum of electronic and thermal Energies -1664.297938 Eh
Sum of electronic and thermal Enthalpies -1664.296994 Eh
Sum of electronic and thermal Free Energies -1664.365443 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4115 1.2813 1.8119 4.0697

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.3895 -125.3082 -118.3716 -0.9674 -2.2283 -7.1234

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