GENERAL INFO

Title: 000132337
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74772
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 22 Cl 1 N 3 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: -1396.36703227 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7279 -0.8189 7.0411 7.5954

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.0731 -136.8719 -136.7903 2.2160 -22.7385 -2.6896

JOB |

Energies

Energy Value Units
SCF Done: -1396.36701400 Eh
Zero-point correction 0.362465 Eh
Thermal correction to Energy 0.383083 Eh
Thermal correction to Enthalpy 0.384027 Eh
Thermal correction to Gibbs Free Energy 0.312286 Eh
Sum of electronic and zero-point Energies -1396.004549 Eh
Sum of electronic and thermal Energies -1395.983931 Eh
Sum of electronic and thermal Enthalpies -1395.982987 Eh
Sum of electronic and thermal Free Energies -1396.054728 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9997 7.2965 -0.6702 7.5952

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.9405 -130.6709 -136.9238 21.8933 -1.4264 -3.6176

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