GENERAL INFO

Title: 000057699
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35803
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 18 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: -1170.39150331 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4514 1.6864 0.0832 1.7478

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.7032 -106.9312 -110.5948 -8.8558 0.9228 1.9552

JOB |

Energies

Energy Value Units
SCF Done: -1170.39156254 Eh
Zero-point correction 0.288089 Eh
Thermal correction to Energy 0.305230 Eh
Thermal correction to Enthalpy 0.306174 Eh
Thermal correction to Gibbs Free Energy 0.240356 Eh
Sum of electronic and zero-point Energies -1170.103473 Eh
Sum of electronic and thermal Energies -1170.086333 Eh
Sum of electronic and thermal Enthalpies -1170.085389 Eh
Sum of electronic and thermal Free Energies -1170.151207 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5354 1.6623 0.0692 1.7478

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.8855 -105.5041 -110.8715 6.6544 1.5085 -1.3031

Report data Creative Commons License
This HTML file Creative Commons License