GENERAL INFO

Title: 000274100
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170127
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H16ClNO3
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: -1092.18518367 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8819 -3.5161 -0.6218 4.0362

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.2521 -105.1264 -89.3952 -4.5233 -0.5603 -4.2435

JOB |

Energies

Energy Value Units
SCF Done: -1092.18517759 Eh
Zero-point correction 0.244486 Eh
Thermal correction to Energy 0.261430 Eh
Thermal correction to Enthalpy 0.262374 Eh
Thermal correction to Gibbs Free Energy 0.197347 Eh
Sum of electronic and zero-point Energies -1091.940692 Eh
Sum of electronic and thermal Energies -1091.923748 Eh
Sum of electronic and thermal Enthalpies -1091.922804 Eh
Sum of electronic and thermal Free Energies -1091.987831 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0369 4.0354 0.0742 4.0363

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5010 -96.2654 -88.4252 9.3989 0.5331 -0.4225

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