GENERAL INFO

Title: 000109081
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85572
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 13 Cl 1 N 2 O 2
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: -993.827069709 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6603 -3.1287 -7.4279 8.0869

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1721 -77.4580 -82.4286 -9.0205 -5.9581 0.4966

JOB |

Energies

Energy Value Units
SCF Done: -993.827082763 Eh
Zero-point correction 0.200474 Eh
Thermal correction to Energy 0.214888 Eh
Thermal correction to Enthalpy 0.215832 Eh
Thermal correction to Gibbs Free Energy 0.158508 Eh
Sum of electronic and zero-point Energies -993.626608 Eh
Sum of electronic and thermal Energies -993.612195 Eh
Sum of electronic and thermal Enthalpies -993.611251 Eh
Sum of electronic and thermal Free Energies -993.668575 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3513 4.7893 6.3744 8.0868

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.2464 -76.1678 -83.7729 11.4066 4.3555 -1.6193

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