GENERAL INFO

Title: 000162123
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100333
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 Cl 1 N 1 O 1
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: -978.673259280 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2251 0.6687 -0.2400 2.3358

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4869 -81.0483 -83.7439 1.9185 0.1665 0.4191

JOB |

Energies

Energy Value Units
SCF Done: -978.673275199 Eh
Zero-point correction 0.219396 Eh
Thermal correction to Energy 0.233137 Eh
Thermal correction to Enthalpy 0.234082 Eh
Thermal correction to Gibbs Free Energy 0.178677 Eh
Sum of electronic and zero-point Energies -978.453880 Eh
Sum of electronic and thermal Energies -978.440138 Eh
Sum of electronic and thermal Enthalpies -978.439194 Eh
Sum of electronic and thermal Free Energies -978.494598 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2312 0.6684 -0.1790 2.3360

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.3898 -81.0195 -83.7422 2.0552 -0.4363 0.3893

Report data Creative Commons License
This HTML file Creative Commons License