GENERAL INFO

Title: 000287151
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185067
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H17ClN2O2
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: -1224.51989187 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9767 -4.5402 1.2193 6.1575

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5770 -112.4780 -113.4936 -9.6396 0.8702 -2.0471

JOB |

Energies

Energy Value Units
SCF Done: -1224.51982184 Eh
Zero-point correction 0.282435 Eh
Thermal correction to Energy 0.300650 Eh
Thermal correction to Enthalpy 0.301594 Eh
Thermal correction to Gibbs Free Energy 0.233395 Eh
Sum of electronic and zero-point Energies -1224.237387 Eh
Sum of electronic and thermal Energies -1224.219172 Eh
Sum of electronic and thermal Enthalpies -1224.218227 Eh
Sum of electronic and thermal Free Energies -1224.286427 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0840 -4.6053 0.1535 6.1573

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8584 -110.1699 -114.5067 9.4526 -0.3642 2.3055

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