GENERAL INFO

Title: 000098109
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62157
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: -1165.90990192 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7231 1.7359 -0.6719 1.9969

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2243 -91.1442 -105.6893 9.7361 1.8267 -0.5438

JOB |

Energies

Energy Value Units
SCF Done: -1165.90991988 Eh
Zero-point correction 0.212905 Eh
Thermal correction to Energy 0.228770 Eh
Thermal correction to Enthalpy 0.229714 Eh
Thermal correction to Gibbs Free Energy 0.165240 Eh
Sum of electronic and zero-point Energies -1165.697015 Eh
Sum of electronic and thermal Energies -1165.681150 Eh
Sum of electronic and thermal Enthalpies -1165.680206 Eh
Sum of electronic and thermal Free Energies -1165.744680 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8027 -1.5376 -0.9890 1.9967

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.6477 -88.3462 -105.2741 8.0964 -1.9169 0.5829

Report data Creative Commons License
This HTML file Creative Commons License