GENERAL INFO

Title: 000286997
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185172
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H12ClNO4
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: -1088.82752500 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2231 1.8733 0.8708 2.4007

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.5070 -87.2390 -89.7388 -5.1168 -5.2526 0.1979

JOB |

Energies

Energy Value Units
SCF Done: -1088.82754096 Eh
Zero-point correction 0.193105 Eh
Thermal correction to Energy 0.208437 Eh
Thermal correction to Enthalpy 0.209381 Eh
Thermal correction to Gibbs Free Energy 0.148288 Eh
Sum of electronic and zero-point Energies -1088.634436 Eh
Sum of electronic and thermal Energies -1088.619104 Eh
Sum of electronic and thermal Enthalpies -1088.618160 Eh
Sum of electronic and thermal Free Energies -1088.679253 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1114 -1.8383 1.0718 2.4007

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.7268 -86.0167 -88.7132 -5.5937 7.1235 -1.4078

Report data Creative Commons License
This HTML file Creative Commons License