GENERAL INFO

Title: 000114568
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94081
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16 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: -1131.17216265 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8278 -1.1024 3.9334 6.3242

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.6843 -97.4475 -104.3619 -15.0205 7.6807 -0.1505

JOB |

Energies

Energy Value Units
SCF Done: -1131.17209595 Eh
Zero-point correction 0.256154 Eh
Thermal correction to Energy 0.274005 Eh
Thermal correction to Enthalpy 0.274949 Eh
Thermal correction to Gibbs Free Energy 0.208924 Eh
Sum of electronic and zero-point Energies -1130.915942 Eh
Sum of electronic and thermal Energies -1130.898091 Eh
Sum of electronic and thermal Enthalpies -1130.897147 Eh
Sum of electronic and thermal Free Energies -1130.963172 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1929 -1.1409 -3.4264 6.3252

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5638 -94.1237 -107.0335 13.1157 9.4571 0.4888

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