GENERAL INFO

Title: 000118853
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90215
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 13 Cl 1 N 2 O 1
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: -1070.89550703 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9077 4.1881 -0.1393 7.2430

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.0969 -91.4835 -98.1594 -3.9362 0.0312 -0.3584

JOB |

Energies

Energy Value Units
SCF Done: -1070.89550683 Eh
Zero-point correction 0.223441 Eh
Thermal correction to Energy 0.237328 Eh
Thermal correction to Enthalpy 0.238272 Eh
Thermal correction to Gibbs Free Energy 0.180902 Eh
Sum of electronic and zero-point Energies -1070.672065 Eh
Sum of electronic and thermal Energies -1070.658179 Eh
Sum of electronic and thermal Enthalpies -1070.657235 Eh
Sum of electronic and thermal Free Energies -1070.714605 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9343 4.1514 0.1075 7.2430

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3865 -91.5637 -98.1644 5.2080 0.0338 0.3061

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