GENERAL INFO

Title: 000016792
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12173
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: -1170.40757530 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0684 1.5425 -0.5617 1.6430

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5215 -105.2138 -114.3159 2.1612 7.6387 1.9175

JOB |

Energies

Energy Value Units
SCF Done: -1170.40747539 Eh
Zero-point correction 0.283416 Eh
Thermal correction to Energy 0.302472 Eh
Thermal correction to Enthalpy 0.303416 Eh
Thermal correction to Gibbs Free Energy 0.233034 Eh
Sum of electronic and zero-point Energies -1170.124059 Eh
Sum of electronic and thermal Energies -1170.105003 Eh
Sum of electronic and thermal Enthalpies -1170.104059 Eh
Sum of electronic and thermal Free Energies -1170.174441 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0859 1.2174 -1.1002 1.6431

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.6381 -104.0832 -114.1288 5.6472 7.3684 -1.2560

Report data Creative Commons License
This HTML file Creative Commons License