GENERAL INFO

Title: 000212129
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125556
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H13ClN2O3
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: -1449.52368564 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6432 1.9873 -0.5054 2.1491

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.6578 -156.8240 -136.0618 4.9640 -5.4062 -5.5752

JOB |

Energies

Energy Value Units
SCF Done: -1449.52367145 Eh
Zero-point correction 0.263205 Eh
Thermal correction to Energy 0.282902 Eh
Thermal correction to Enthalpy 0.283847 Eh
Thermal correction to Gibbs Free Energy 0.213696 Eh
Sum of electronic and zero-point Energies -1449.260466 Eh
Sum of electronic and thermal Energies -1449.240769 Eh
Sum of electronic and thermal Enthalpies -1449.239825 Eh
Sum of electronic and thermal Free Energies -1449.309975 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0680 1.8596 -0.1375 2.1488

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.2624 -151.0020 -139.4286 11.7678 -1.8504 -9.2039

Report data Creative Commons License
This HTML file Creative Commons License