GENERAL INFO

Title: 000262113
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168692
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H21ClN2O3
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: -1264.04353297 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0462 2.7923 -0.5273 2.8420

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.0040 -107.6908 -115.0741 -8.9936 -1.1692 -2.9161

JOB |

Energies

Energy Value Units
SCF Done: -1264.04347676 Eh
Zero-point correction 0.326250 Eh
Thermal correction to Energy 0.346100 Eh
Thermal correction to Enthalpy 0.347044 Eh
Thermal correction to Gibbs Free Energy 0.275032 Eh
Sum of electronic and zero-point Energies -1263.717226 Eh
Sum of electronic and thermal Energies -1263.697377 Eh
Sum of electronic and thermal Enthalpies -1263.696433 Eh
Sum of electronic and thermal Free Energies -1263.768445 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0188 2.8082 -0.4373 2.8421

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.2991 -108.1745 -114.8711 -10.2406 -0.6830 -2.3906

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