GENERAL INFO

Title: 000214985
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127679
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H15ClN2O3
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: -1298.51739348 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3066 -1.4548 -0.0168 1.4869

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.3864 -123.3152 -123.2975 8.3155 -2.8802 -14.2731

JOB |

Energies

Energy Value Units
SCF Done: -1298.51741623 Eh
Zero-point correction 0.263464 Eh
Thermal correction to Energy 0.281950 Eh
Thermal correction to Enthalpy 0.282895 Eh
Thermal correction to Gibbs Free Energy 0.213915 Eh
Sum of electronic and zero-point Energies -1298.253952 Eh
Sum of electronic and thermal Energies -1298.235466 Eh
Sum of electronic and thermal Enthalpies -1298.234522 Eh
Sum of electronic and thermal Free Energies -1298.303502 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3584 -0.2462 1.4215 1.4866

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.0992 -127.3630 -118.3872 -1.6219 -8.0146 14.0767

Report data Creative Commons License
This HTML file Creative Commons License