GENERAL INFO

Title: 000295296
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189988
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H16ClNO3
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: -1358.55067736 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7754 -2.6196 -2.3842 3.9622

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.6234 -131.1312 -132.2697 15.3082 13.3470 3.3185

JOB |

Energies

Energy Value Units
SCF Done: -1358.55066622 Eh
Zero-point correction 0.286294 Eh
Thermal correction to Energy 0.306235 Eh
Thermal correction to Enthalpy 0.307179 Eh
Thermal correction to Gibbs Free Energy 0.234893 Eh
Sum of electronic and zero-point Energies -1358.264372 Eh
Sum of electronic and thermal Energies -1358.244432 Eh
Sum of electronic and thermal Enthalpies -1358.243487 Eh
Sum of electronic and thermal Free Energies -1358.315773 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8952 3.8600 0.0121 3.9624

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.4648 -119.7960 -135.0579 19.1414 -0.1959 0.0687

Report data Creative Commons License
This HTML file Creative Commons License