GENERAL INFO

Title: 000160563
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102031
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 16 Cl 1 N 7 O 1
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: -1308.07879752 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1059 -1.6896 -0.5693 2.7593

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.4586 -118.9845 -121.1144 7.4131 0.9241 -4.9315

JOB |

Energies

Energy Value Units
SCF Done: -1308.07882143 Eh
Zero-point correction 0.273175 Eh
Thermal correction to Energy 0.293346 Eh
Thermal correction to Enthalpy 0.294290 Eh
Thermal correction to Gibbs Free Energy 0.224369 Eh
Sum of electronic and zero-point Energies -1307.805646 Eh
Sum of electronic and thermal Energies -1307.785475 Eh
Sum of electronic and thermal Enthalpies -1307.784531 Eh
Sum of electronic and thermal Free Energies -1307.854452 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0751 -1.5420 -0.9651 2.7595

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.7673 -116.4928 -122.4692 5.5097 1.0632 -3.1726

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