GENERAL INFO

Title: 000163052
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101078
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: -1299.58506582 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8010 4.4831 -0.9879 4.6601

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.0092 -120.7052 -114.2137 6.7794 4.9486 -8.4317

JOB |

Energies

Energy Value Units
SCF Done: -1299.58505426 Eh
Zero-point correction 0.287547 Eh
Thermal correction to Energy 0.305629 Eh
Thermal correction to Enthalpy 0.306573 Eh
Thermal correction to Gibbs Free Energy 0.238789 Eh
Sum of electronic and zero-point Energies -1299.297507 Eh
Sum of electronic and thermal Energies -1299.279425 Eh
Sum of electronic and thermal Enthalpies -1299.278481 Eh
Sum of electronic and thermal Free Energies -1299.346265 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9208 -4.2441 -1.6891 4.6597

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.8449 -111.3372 -123.9826 -3.3013 -8.0391 -6.2706

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