GENERAL INFO

Title: 000043753
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28111
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 17 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: -1224.42199512 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4460 -1.4061 -0.2022 1.4890

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.3091 -103.8774 -115.1311 -1.2492 -4.8239 0.7447

JOB |

Energies

Energy Value Units
SCF Done: -1224.42187868 Eh
Zero-point correction 0.281053 Eh
Thermal correction to Energy 0.297788 Eh
Thermal correction to Enthalpy 0.298732 Eh
Thermal correction to Gibbs Free Energy 0.234360 Eh
Sum of electronic and zero-point Energies -1224.140825 Eh
Sum of electronic and thermal Energies -1224.124091 Eh
Sum of electronic and thermal Enthalpies -1224.123147 Eh
Sum of electronic and thermal Free Energies -1224.187518 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4675 -1.4111 -0.0861 1.4891

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.2193 -103.6270 -115.0645 -0.7005 -4.3751 -0.0211

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