GENERAL INFO

Title: 000029699
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22256
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 12 Cl 1 N 1 O 3
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: -1165.79498321 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4922 3.7465 4.8791 6.3300

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.0144 -99.5372 -100.7829 1.3775 -7.4685 1.6468

JOB |

Energies

Energy Value Units
SCF Done: -1165.79497583 Eh
Zero-point correction 0.209611 Eh
Thermal correction to Energy 0.226162 Eh
Thermal correction to Enthalpy 0.227106 Eh
Thermal correction to Gibbs Free Energy 0.162798 Eh
Sum of electronic and zero-point Energies -1165.585365 Eh
Sum of electronic and thermal Energies -1165.568814 Eh
Sum of electronic and thermal Enthalpies -1165.567870 Eh
Sum of electronic and thermal Free Energies -1165.632177 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5326 -6.0134 -1.2478 6.3299

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.0586 -95.2295 -102.4058 3.1191 5.7212 0.5601

Report data Creative Commons License
This HTML file Creative Commons License