GENERAL INFO

Title: 000134326
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74509
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 20 Cl 1 N 1 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: -1171.59448671 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1823 -2.1538 2.7619 3.5072

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5595 -119.9797 -107.8101 -1.2730 0.5980 4.5533

JOB |

Energies

Energy Value Units
SCF Done: -1171.59457608 Eh
Zero-point correction 0.307765 Eh
Thermal correction to Energy 0.326509 Eh
Thermal correction to Enthalpy 0.327453 Eh
Thermal correction to Gibbs Free Energy 0.259108 Eh
Sum of electronic and zero-point Energies -1171.286811 Eh
Sum of electronic and thermal Energies -1171.268067 Eh
Sum of electronic and thermal Enthalpies -1171.267123 Eh
Sum of electronic and thermal Free Energies -1171.335468 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8001 -3.1151 -1.3989 3.5072

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4035 -119.2172 -106.1473 4.0695 0.7329 3.4730

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