GENERAL INFO

Title: 000096954
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63888
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 24 Cl 1 N 3 O 2
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: -1283.35528057 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7579 0.8009 1.0065 4.9288

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.1535 -134.2361 -120.7196 -1.2901 2.2016 4.1509

JOB |

Energies

Energy Value Units
SCF Done: -1283.35524198 Eh
Zero-point correction 0.363828 Eh
Thermal correction to Energy 0.385227 Eh
Thermal correction to Enthalpy 0.386172 Eh
Thermal correction to Gibbs Free Energy 0.310845 Eh
Sum of electronic and zero-point Energies -1282.991414 Eh
Sum of electronic and thermal Energies -1282.970015 Eh
Sum of electronic and thermal Enthalpies -1282.969070 Eh
Sum of electronic and thermal Free Energies -1283.044397 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7483 -0.8510 1.0112 4.9288

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.0273 -134.2968 -120.5623 -1.5990 -1.8028 -3.9367

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