GENERAL INFO

Title: 000178105
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104793
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 13 Cl 1 N 2 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: -1184.10838082 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1865 2.1509 1.5716 2.6704

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6987 -114.4113 -107.0978 -18.4437 2.7372 -4.7668

JOB |

Energies

Energy Value Units
SCF Done: -1184.10828282 Eh
Zero-point correction 0.231795 Eh
Thermal correction to Energy 0.247697 Eh
Thermal correction to Enthalpy 0.248641 Eh
Thermal correction to Gibbs Free Energy 0.187885 Eh
Sum of electronic and zero-point Energies -1183.876488 Eh
Sum of electronic and thermal Energies -1183.860586 Eh
Sum of electronic and thermal Enthalpies -1183.859642 Eh
Sum of electronic and thermal Free Energies -1183.920398 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3043 2.0639 1.6674 2.6707

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.4378 -110.8223 -107.5465 -18.3727 1.9002 -5.5133

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