GENERAL INFO

Title: 000012843
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10494
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: -1052.70735311 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6873 -0.4920 2.6645 3.1919

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.0529 -76.5477 -90.4609 -8.2515 -8.7200 6.8054

JOB |

Energies

Energy Value Units
SCF Done: -1052.70735084 Eh
Zero-point correction 0.202995 Eh
Thermal correction to Energy 0.217209 Eh
Thermal correction to Enthalpy 0.218154 Eh
Thermal correction to Gibbs Free Energy 0.159222 Eh
Sum of electronic and zero-point Energies -1052.504356 Eh
Sum of electronic and thermal Energies -1052.490141 Eh
Sum of electronic and thermal Enthalpies -1052.489197 Eh
Sum of electronic and thermal Free Energies -1052.548128 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8217 -0.4045 2.5903 3.1925

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0970 -75.8862 -89.1185 -2.4878 -8.4550 9.3155

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