GENERAL INFO

Title: 000185390
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111134
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 21 Cl 1 N 2 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: -1455.19460988 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7611 -2.8295 -1.7462 3.4110

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.7291 -151.8135 -142.1497 10.0668 -0.6344 -4.6634

JOB |

Energies

Energy Value Units
SCF Done: -1455.19457297 Eh
Zero-point correction 0.362925 Eh
Thermal correction to Energy 0.383932 Eh
Thermal correction to Enthalpy 0.384876 Eh
Thermal correction to Gibbs Free Energy 0.310143 Eh
Sum of electronic and zero-point Energies -1454.831648 Eh
Sum of electronic and thermal Energies -1454.810641 Eh
Sum of electronic and thermal Enthalpies -1454.809697 Eh
Sum of electronic and thermal Free Energies -1454.884430 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7848 2.5630 1.3729 3.4117

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.8481 -144.3921 -140.8586 -8.1596 0.5359 -3.5603

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