GENERAL INFO

Title: 000001858
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/597
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 15 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: -1223.33257689 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0201 4.1684 3.3182 5.6980

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.2305 -89.7393 -114.3013 3.9678 -3.4369 -1.4571

JOB |

Energies

Energy Value Units
SCF Done: -1223.33257790 Eh
Zero-point correction 0.258701 Eh
Thermal correction to Energy 0.276873 Eh
Thermal correction to Enthalpy 0.277818 Eh
Thermal correction to Gibbs Free Energy 0.210259 Eh
Sum of electronic and zero-point Energies -1223.073877 Eh
Sum of electronic and thermal Energies -1223.055704 Eh
Sum of electronic and thermal Enthalpies -1223.054760 Eh
Sum of electronic and thermal Free Energies -1223.122319 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8251 4.1119 -3.4964 5.6977

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.3176 -89.2367 -115.0861 -7.5102 -2.5719 0.0436

Report data Creative Commons License
This HTML file Creative Commons License