GENERAL INFO

Title: 000070177
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47395
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 20 Cl 1 N 3 O 1
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: -1205.86050116 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4226 -5.1547 -1.8826 5.9987

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.1741 -114.7522 -117.3866 -8.3450 -5.0473 3.9043

JOB |

Energies

Energy Value Units
SCF Done: -1205.86050295 Eh
Zero-point correction 0.315377 Eh
Thermal correction to Energy 0.335318 Eh
Thermal correction to Enthalpy 0.336262 Eh
Thermal correction to Gibbs Free Energy 0.264330 Eh
Sum of electronic and zero-point Energies -1205.545126 Eh
Sum of electronic and thermal Energies -1205.525185 Eh
Sum of electronic and thermal Enthalpies -1205.524241 Eh
Sum of electronic and thermal Free Energies -1205.596173 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0390 -5.4239 1.5512 5.9986

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5440 -107.5403 -121.0786 -11.8265 -1.8432 1.6440

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