GENERAL INFO

Title: 000244075
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147221
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H12ClNO3
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: -1165.91809923 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6356 -0.3099 -0.0947 0.7134

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9912 -103.6331 -101.7108 12.6006 1.8121 -1.2449

JOB |

Energies

Energy Value Units
SCF Done: -1165.91810616 Eh
Zero-point correction 0.212894 Eh
Thermal correction to Energy 0.228949 Eh
Thermal correction to Enthalpy 0.229893 Eh
Thermal correction to Gibbs Free Energy 0.166571 Eh
Sum of electronic and zero-point Energies -1165.705212 Eh
Sum of electronic and thermal Energies -1165.689157 Eh
Sum of electronic and thermal Enthalpies -1165.688213 Eh
Sum of electronic and thermal Free Energies -1165.751535 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5906 0.3999 0.0139 0.7134

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.4842 -106.8569 -101.3370 10.2719 0.0174 -0.0460

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