GENERAL INFO

Title: 000036531
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23771
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -1263.78227019 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4779 1.4683 0.0337 1.5445

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.0863 -118.4856 -123.7416 -0.8411 0.4872 1.1856

JOB |

Energies

Energy Value Units
SCF Done: -1263.78219911 Eh
Zero-point correction 0.310236 Eh
Thermal correction to Energy 0.329090 Eh
Thermal correction to Enthalpy 0.330034 Eh
Thermal correction to Gibbs Free Energy 0.261723 Eh
Sum of electronic and zero-point Energies -1263.471963 Eh
Sum of electronic and thermal Energies -1263.453109 Eh
Sum of electronic and thermal Enthalpies -1263.452165 Eh
Sum of electronic and thermal Free Energies -1263.520476 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5452 -1.1912 0.8179 1.5444

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.0044 -120.4099 -121.3538 0.5793 0.8278 -2.9431

Report data Creative Commons License
This HTML file Creative Commons License