GENERAL INFO

Title: 000247085
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151218
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H11ClN2O3
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: -1258.05027115 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2573 -1.3653 -1.6605 2.4904

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.1687 -120.0004 -113.6689 5.5113 2.8477 -3.6059

JOB |

Energies

Energy Value Units
SCF Done: -1258.05026434 Eh
Zero-point correction 0.212312 Eh
Thermal correction to Energy 0.228986 Eh
Thermal correction to Enthalpy 0.229930 Eh
Thermal correction to Gibbs Free Energy 0.164863 Eh
Sum of electronic and zero-point Energies -1257.837952 Eh
Sum of electronic and thermal Energies -1257.821278 Eh
Sum of electronic and thermal Enthalpies -1257.820334 Eh
Sum of electronic and thermal Free Energies -1257.885401 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3523 -1.4073 -1.5467 2.4903

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.4750 -120.0990 -113.1299 5.1065 1.3198 -3.0322

Report data Creative Commons License
This HTML file Creative Commons License