GENERAL INFO

Title: 000055743
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36936
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -1186.43095738 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9408 -0.0574 -1.1855 1.5145

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.6481 -110.1924 -109.9948 1.4729 9.8321 1.7798

JOB |

Energies

Energy Value Units
SCF Done: -1186.43095233 Eh
Zero-point correction 0.274837 Eh
Thermal correction to Energy 0.293216 Eh
Thermal correction to Enthalpy 0.294160 Eh
Thermal correction to Gibbs Free Energy 0.224718 Eh
Sum of electronic and zero-point Energies -1186.156115 Eh
Sum of electronic and thermal Energies -1186.137736 Eh
Sum of electronic and thermal Enthalpies -1186.136792 Eh
Sum of electronic and thermal Free Energies -1186.206234 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8976 -1.2012 0.2126 1.5146

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.2232 -108.5652 -110.8935 -9.5982 1.2508 1.2851

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