GENERAL INFO

Title: 000269808
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174183
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H15ClN2O2
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: -1223.36283470 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1093 -3.1220 -1.1061 3.3139

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.8216 -114.5868 -105.5919 6.2247 -10.8576 3.2998

JOB |

Energies

Energy Value Units
SCF Done: -1223.36283621 Eh
Zero-point correction 0.258829 Eh
Thermal correction to Energy 0.276401 Eh
Thermal correction to Enthalpy 0.277345 Eh
Thermal correction to Gibbs Free Energy 0.213196 Eh
Sum of electronic and zero-point Energies -1223.104007 Eh
Sum of electronic and thermal Energies -1223.086435 Eh
Sum of electronic and thermal Enthalpies -1223.085491 Eh
Sum of electronic and thermal Free Energies -1223.149640 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1752 2.9569 1.4856 3.3138

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.2030 -115.8120 -102.6574 -8.8758 7.1898 1.6974

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