GENERAL INFO

Title: 000207223
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123684
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H21ClN2O2
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: -1341.08717844 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0011 1.4151 -0.2603 1.7529

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.2017 -130.6760 -134.9214 1.2126 -0.2549 -2.7143

JOB |

Energies

Energy Value Units
SCF Done: -1341.08710468 Eh
Zero-point correction 0.345588 Eh
Thermal correction to Energy 0.365500 Eh
Thermal correction to Enthalpy 0.366444 Eh
Thermal correction to Gibbs Free Energy 0.295763 Eh
Sum of electronic and zero-point Energies -1340.741517 Eh
Sum of electronic and thermal Energies -1340.721605 Eh
Sum of electronic and thermal Enthalpies -1340.720660 Eh
Sum of electronic and thermal Free Energies -1340.791342 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0477 -1.2135 0.7089 1.7530

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.2001 -132.2264 -132.9394 -2.1057 0.1185 -3.4859

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