GENERAL INFO

Title: 000059346
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37751
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16 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: -1131.15870525 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7994 6.4049 3.1717 7.1918

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3334 -110.8572 -93.2162 7.3453 1.7857 -7.0986

JOB |

Energies

Energy Value Units
SCF Done: -1131.15865954 Eh
Zero-point correction 0.258262 Eh
Thermal correction to Energy 0.275109 Eh
Thermal correction to Enthalpy 0.276053 Eh
Thermal correction to Gibbs Free Energy 0.210622 Eh
Sum of electronic and zero-point Energies -1130.900398 Eh
Sum of electronic and thermal Energies -1130.883550 Eh
Sum of electronic and thermal Enthalpies -1130.882606 Eh
Sum of electronic and thermal Free Energies -1130.948038 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3567 6.4097 -2.9659 7.1917

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3596 -109.2740 -92.5996 -6.0923 0.4193 5.6603

Report data Creative Commons License
This HTML file Creative Commons License