GENERAL INFO

Title: 000299626
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187901
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H17ClN2O2
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: -1072.32203758 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7948 1.4381 0.0936 3.1445

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6530 -100.6863 -90.7800 -4.9480 -1.2170 1.4389

JOB |

Energies

Energy Value Units
SCF Done: -1072.32198578 Eh
Zero-point correction 0.261350 Eh
Thermal correction to Energy 0.276541 Eh
Thermal correction to Enthalpy 0.277486 Eh
Thermal correction to Gibbs Free Energy 0.215243 Eh
Sum of electronic and zero-point Energies -1072.060636 Eh
Sum of electronic and thermal Energies -1072.045444 Eh
Sum of electronic and thermal Enthalpies -1072.044500 Eh
Sum of electronic and thermal Free Energies -1072.106743 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7073 1.5699 0.3048 3.1444

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.0213 -100.7399 -90.5234 -6.0792 -2.0134 0.4170

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