GENERAL INFO

Title: 000044600
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28654
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 Cl 1 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: -1052.68318148 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0213 -0.0595 0.7836 3.1218

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8244 -90.5046 -87.7175 -0.9687 2.4297 -2.8198

JOB |

Energies

Energy Value Units
SCF Done: -1052.68318368 Eh
Zero-point correction 0.202331 Eh
Thermal correction to Energy 0.216888 Eh
Thermal correction to Enthalpy 0.217832 Eh
Thermal correction to Gibbs Free Energy 0.158084 Eh
Sum of electronic and zero-point Energies -1052.480852 Eh
Sum of electronic and thermal Energies -1052.466296 Eh
Sum of electronic and thermal Enthalpies -1052.465352 Eh
Sum of electronic and thermal Free Energies -1052.525099 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9789 -0.1756 -0.9173 3.1218

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.4754 -91.8738 -86.0716 0.0224 -2.5488 -1.4934

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