GENERAL INFO

Title: 000028333
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23146
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 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: -1091.90204756 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8146 0.2737 0.3463 4.8348

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3840 -91.8219 -96.5954 2.5652 4.3111 -4.4531

JOB |

Energies

Energy Value Units
SCF Done: -1091.90203205 Eh
Zero-point correction 0.231586 Eh
Thermal correction to Energy 0.245956 Eh
Thermal correction to Enthalpy 0.246900 Eh
Thermal correction to Gibbs Free Energy 0.189824 Eh
Sum of electronic and zero-point Energies -1091.670446 Eh
Sum of electronic and thermal Energies -1091.656076 Eh
Sum of electronic and thermal Enthalpies -1091.655132 Eh
Sum of electronic and thermal Free Energies -1091.712208 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8181 -0.0243 -0.4095 4.8356

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9954 -89.1553 -99.1624 0.1665 -4.7207 0.0505

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