GENERAL INFO

Title: 000272793
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170981
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H16ClNO5
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: -1470.77782236 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2818 2.2274 2.4326 3.3103

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.4421 -126.1383 -148.7830 -12.5411 4.3229 -4.3067

JOB |

Energies

Energy Value Units
SCF Done: -1470.77788896 Eh
Zero-point correction 0.286288 Eh
Thermal correction to Energy 0.308613 Eh
Thermal correction to Enthalpy 0.309557 Eh
Thermal correction to Gibbs Free Energy 0.232132 Eh
Sum of electronic and zero-point Energies -1470.491601 Eh
Sum of electronic and thermal Energies -1470.469276 Eh
Sum of electronic and thermal Enthalpies -1470.468332 Eh
Sum of electronic and thermal Free Energies -1470.545757 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4297 1.4968 -2.5826 3.3097

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.9830 -110.7453 -149.2448 9.7060 1.3877 1.1324

Report data Creative Commons License
This HTML file Creative Commons License