GENERAL INFO

Title: 000277147
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174307
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H19ClN2O2
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: -1111.57599679 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5541 -0.4261 0.9414 1.1725

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.6043 -99.1830 -96.7470 4.0230 0.1070 3.3795

JOB |

Energies

Energy Value Units
SCF Done: -1111.57593759 Eh
Zero-point correction 0.287614 Eh
Thermal correction to Energy 0.303802 Eh
Thermal correction to Enthalpy 0.304746 Eh
Thermal correction to Gibbs Free Energy 0.242615 Eh
Sum of electronic and zero-point Energies -1111.288324 Eh
Sum of electronic and thermal Energies -1111.272136 Eh
Sum of electronic and thermal Enthalpies -1111.271192 Eh
Sum of electronic and thermal Free Energies -1111.333323 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6216 0.4720 -0.8748 1.1724

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.5270 -99.3818 -96.3232 -3.8579 -0.3777 3.1003

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