GENERAL INFO

Title: 000200539
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120092
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 22 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: -1286.91694684 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8710 0.6580 0.2086 1.1114

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.8162 -133.4258 -120.8696 -1.7379 2.1649 1.2046

JOB |

Energies

Energy Value Units
SCF Done: -1286.91689920 Eh
Zero-point correction 0.348007 Eh
Thermal correction to Energy 0.368448 Eh
Thermal correction to Enthalpy 0.369392 Eh
Thermal correction to Gibbs Free Energy 0.296344 Eh
Sum of electronic and zero-point Energies -1286.568892 Eh
Sum of electronic and thermal Energies -1286.548451 Eh
Sum of electronic and thermal Enthalpies -1286.547507 Eh
Sum of electronic and thermal Free Energies -1286.620555 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9440 0.5456 -0.2139 1.1111

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.5921 -133.1340 -120.9311 -0.3511 3.0791 -0.3492

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