GENERAL INFO

Title: 000053898
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35068
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 19 Cl 1 N 2 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: -1150.56474783 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6067 4.9641 0.9103 5.6803

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.6242 -104.2042 -111.1651 -0.1347 1.0391 -0.9913

JOB |

Energies

Energy Value Units
SCF Done: -1150.56470238 Eh
Zero-point correction 0.297037 Eh
Thermal correction to Energy 0.315056 Eh
Thermal correction to Enthalpy 0.316000 Eh
Thermal correction to Gibbs Free Energy 0.249406 Eh
Sum of electronic and zero-point Energies -1150.267665 Eh
Sum of electronic and thermal Energies -1150.249647 Eh
Sum of electronic and thermal Enthalpies -1150.248702 Eh
Sum of electronic and thermal Free Energies -1150.315296 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7573 4.5471 1.9964 5.6802

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.4960 -103.9814 -111.3770 0.9638 1.4068 0.5557

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