GENERAL INFO

Title: 000041916
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27110
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 15 Cl 1 N 2 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: -1222.26307774 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8412 7.2460 -0.3161 7.7896

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.4288 -101.2948 -105.5153 -0.8673 -0.7859 -5.0257

JOB |

Energies

Energy Value Units
SCF Done: -1222.26306324 Eh
Zero-point correction 0.250795 Eh
Thermal correction to Energy 0.268692 Eh
Thermal correction to Enthalpy 0.269636 Eh
Thermal correction to Gibbs Free Energy 0.201625 Eh
Sum of electronic and zero-point Energies -1222.012269 Eh
Sum of electronic and thermal Energies -1221.994371 Eh
Sum of electronic and thermal Enthalpies -1221.993427 Eh
Sum of electronic and thermal Free Energies -1222.061439 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7319 7.5859 0.3753 7.7901

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.5586 -99.6705 -106.2618 10.3963 0.0433 -4.1635

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