GENERAL INFO

Title: 000044976
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28528
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 17 Cl 1 N 2 O 3
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: -1299.61292016 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1231 -1.0718 -0.4151 6.2300

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.5863 -117.7804 -124.4695 -0.0168 10.0291 -0.0390

JOB |

Energies

Energy Value Units
SCF Done: -1299.61288507 Eh
Zero-point correction 0.281814 Eh
Thermal correction to Energy 0.302611 Eh
Thermal correction to Enthalpy 0.303555 Eh
Thermal correction to Gibbs Free Energy 0.229028 Eh
Sum of electronic and zero-point Energies -1299.331071 Eh
Sum of electronic and thermal Energies -1299.310274 Eh
Sum of electronic and thermal Enthalpies -1299.309330 Eh
Sum of electronic and thermal Free Energies -1299.383857 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1206 -1.1223 0.2999 6.2299

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.8215 -122.1780 -117.7919 9.8714 0.2503 -0.0006

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