GENERAL INFO

Title: 000291900
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181520
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H14ClNO3
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: -1052.93500829 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5462 -3.0590 0.5547 4.0185

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3993 -98.9216 -82.3923 -1.4586 -0.7480 3.5436

JOB |

Energies

Energy Value Units
SCF Done: -1052.93498943 Eh
Zero-point correction 0.216748 Eh
Thermal correction to Energy 0.232242 Eh
Thermal correction to Enthalpy 0.233186 Eh
Thermal correction to Gibbs Free Energy 0.171444 Eh
Sum of electronic and zero-point Energies -1052.718241 Eh
Sum of electronic and thermal Energies -1052.702748 Eh
Sum of electronic and thermal Enthalpies -1052.701803 Eh
Sum of electronic and thermal Free Energies -1052.763545 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5456 3.9775 0.1792 4.0187

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.1053 -91.4117 -81.7581 -8.0652 0.4788 -0.5543

Report data Creative Commons License
This HTML file Creative Commons License