GENERAL INFO

Title: 000269712
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163436
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: -1224.50493142 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9797 2.4530 -0.9701 3.9796

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.1913 -113.1422 -116.7336 -0.2951 -6.2534 -3.7867

JOB |

Energies

Energy Value Units
SCF Done: -1224.50492721 Eh
Zero-point correction 0.282611 Eh
Thermal correction to Energy 0.300052 Eh
Thermal correction to Enthalpy 0.300996 Eh
Thermal correction to Gibbs Free Energy 0.234318 Eh
Sum of electronic and zero-point Energies -1224.222316 Eh
Sum of electronic and thermal Energies -1224.204876 Eh
Sum of electronic and thermal Enthalpies -1224.203931 Eh
Sum of electronic and thermal Free Energies -1224.270609 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1150 2.4733 -0.1272 3.9795

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.5705 -110.0250 -118.3966 -0.1263 -5.0538 2.2984

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