GENERAL INFO

Title: 000290285
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182727
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H18ClNO7
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: -1736.30118690 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6902 0.1211 -1.2342 4.8514

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.9071 -159.7826 -157.7688 -8.1527 13.4808 -3.2299

JOB |

Energies

Energy Value Units
SCF Done: -1736.30117531 Eh
Zero-point correction 0.332524 Eh
Thermal correction to Energy 0.359893 Eh
Thermal correction to Enthalpy 0.360837 Eh
Thermal correction to Gibbs Free Energy 0.271292 Eh
Sum of electronic and zero-point Energies -1735.968651 Eh
Sum of electronic and thermal Energies -1735.941282 Eh
Sum of electronic and thermal Enthalpies -1735.940338 Eh
Sum of electronic and thermal Free Energies -1736.029883 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6323 0.6794 1.2711 4.8514

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.1890 -157.0270 -160.1361 12.1699 9.8914 3.2338

Report data Creative Commons License
This HTML file Creative Commons License