GENERAL INFO

Title: 000182046
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105784
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 16 Cl 1 N 1 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: -1017.03953945 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8490 -0.8679 2.9453 3.1858

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2705 -91.5841 -88.3012 0.9902 6.8036 0.0300

JOB |

Energies

Energy Value Units
SCF Done: -1017.03954843 Eh
Zero-point correction 0.244743 Eh
Thermal correction to Energy 0.258532 Eh
Thermal correction to Enthalpy 0.259477 Eh
Thermal correction to Gibbs Free Energy 0.200972 Eh
Sum of electronic and zero-point Energies -1016.794805 Eh
Sum of electronic and thermal Energies -1016.781016 Eh
Sum of electronic and thermal Enthalpies -1016.780072 Eh
Sum of electronic and thermal Free Energies -1016.838576 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1545 -0.8251 -2.8524 3.1859

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.5479 -89.4001 -88.0152 -5.7904 -5.6494 2.8930

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