GENERAL INFO

Title: 000240244
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152631
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H20ClNO2
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: -1361.91122452 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4044 0.5951 -0.6600 1.6620

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.9517 -144.7264 -127.3405 -12.4509 -5.2232 -9.9192

JOB |

Energies

Energy Value Units
SCF Done: -1361.91126354 Eh
Zero-point correction 0.338688 Eh
Thermal correction to Energy 0.360111 Eh
Thermal correction to Enthalpy 0.361055 Eh
Thermal correction to Gibbs Free Energy 0.281495 Eh
Sum of electronic and zero-point Energies -1361.572576 Eh
Sum of electronic and thermal Energies -1361.551153 Eh
Sum of electronic and thermal Enthalpies -1361.550208 Eh
Sum of electronic and thermal Free Energies -1361.629769 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4881 0.5687 0.4734 1.6619

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.3418 -137.1052 -133.0854 11.2056 -9.5524 11.9323

Report data Creative Commons License
This HTML file Creative Commons License