GENERAL INFO

Title: 000170279
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102511
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -1341.08012209 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9891 -0.3748 1.2595 2.3840

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.5241 -143.5437 -129.8464 -8.0442 4.1248 4.0999

JOB |

Energies

Energy Value Units
SCF Done: -1341.08004708 Eh
Zero-point correction 0.342108 Eh
Thermal correction to Energy 0.364252 Eh
Thermal correction to Enthalpy 0.365196 Eh
Thermal correction to Gibbs Free Energy 0.288287 Eh
Sum of electronic and zero-point Energies -1340.737939 Eh
Sum of electronic and thermal Energies -1340.715795 Eh
Sum of electronic and thermal Enthalpies -1340.714851 Eh
Sum of electronic and thermal Free Energies -1340.791761 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0190 -0.8641 -0.9285 2.3844

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.2083 -144.0045 -129.2083 8.8826 0.0415 3.3135

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