GENERAL INFO

Title: 000028670
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22901
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: -1052.69342141 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3942 -0.1930 -0.0145 0.4392

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0356 -82.5914 -91.6438 -1.8970 0.0627 1.5244

JOB |

Energies

Energy Value Units
SCF Done: -1052.69342231 Eh
Zero-point correction 0.203251 Eh
Thermal correction to Energy 0.217321 Eh
Thermal correction to Enthalpy 0.218265 Eh
Thermal correction to Gibbs Free Energy 0.160642 Eh
Sum of electronic and zero-point Energies -1052.490171 Eh
Sum of electronic and thermal Energies -1052.476101 Eh
Sum of electronic and thermal Enthalpies -1052.475157 Eh
Sum of electronic and thermal Free Energies -1052.532780 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4274 0.1012 0.0069 0.4393

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2825 -83.4176 -91.9257 2.8400 -0.0692 0.0300

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