GENERAL INFO

Title: 000200460
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120136
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 16 Cl 1 N 1 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: -1094.08414958 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8467 3.0439 0.7653 3.2509

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.5382 -109.0354 -96.6900 -13.8228 1.5182 -2.8414

JOB |

Energies

Energy Value Units
SCF Done: -1094.08415234 Eh
Zero-point correction 0.260471 Eh
Thermal correction to Energy 0.275902 Eh
Thermal correction to Enthalpy 0.276846 Eh
Thermal correction to Gibbs Free Energy 0.217370 Eh
Sum of electronic and zero-point Energies -1093.823682 Eh
Sum of electronic and thermal Energies -1093.808250 Eh
Sum of electronic and thermal Enthalpies -1093.807306 Eh
Sum of electronic and thermal Free Energies -1093.866782 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9108 -2.9988 0.8626 3.2506

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.7398 -109.4400 -96.9004 -14.6678 -0.0176 3.8184

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