GENERAL INFO

Title: 000270659
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172679
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H13ClN2O3
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: -1221.21245769 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2652 0.2920 0.4479 1.3735

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.7861 -108.9877 -103.9838 1.8447 3.7481 -0.3677

JOB |

Energies

Energy Value Units
SCF Done: -1221.21252017 Eh
Zero-point correction 0.230247 Eh
Thermal correction to Energy 0.247364 Eh
Thermal correction to Enthalpy 0.248308 Eh
Thermal correction to Gibbs Free Energy 0.180742 Eh
Sum of electronic and zero-point Energies -1220.982273 Eh
Sum of electronic and thermal Energies -1220.965156 Eh
Sum of electronic and thermal Enthalpies -1220.964212 Eh
Sum of electronic and thermal Free Energies -1221.031778 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2781 -0.3909 -0.3183 1.3739

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.8479 -108.9502 -104.3358 -2.3940 -2.7970 1.0083

Report data Creative Commons License
This HTML file Creative Commons License