GENERAL INFO

Title: 000121036
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92738
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 19 Cl 1 N 2 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: -1225.69598788 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6583 -1.4873 -2.3776 3.8641

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.9798 -123.2999 -122.5197 -12.2216 -12.5834 -6.0493

JOB |

Energies

Energy Value Units
SCF Done: -1225.69596788 Eh
Zero-point correction 0.302925 Eh
Thermal correction to Energy 0.322221 Eh
Thermal correction to Enthalpy 0.323165 Eh
Thermal correction to Gibbs Free Energy 0.251466 Eh
Sum of electronic and zero-point Energies -1225.393043 Eh
Sum of electronic and thermal Energies -1225.373747 Eh
Sum of electronic and thermal Enthalpies -1225.372803 Eh
Sum of electronic and thermal Free Energies -1225.444502 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8606 -3.3863 0.0440 3.8640

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.2705 -119.9367 -116.4842 19.1690 0.9175 0.8458

Report data Creative Commons License
This HTML file Creative Commons License