GENERAL INFO

Title: 000262480
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168391
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H21ClN2O
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: -1075.69595147 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6422 4.7548 1.2098 6.1104

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.9274 -101.6939 -97.5307 -7.2472 0.9049 1.0037

JOB |

Energies

Energy Value Units
SCF Done: -1075.69587315 Eh
Zero-point correction 0.311572 Eh
Thermal correction to Energy 0.328739 Eh
Thermal correction to Enthalpy 0.329683 Eh
Thermal correction to Gibbs Free Energy 0.265294 Eh
Sum of electronic and zero-point Energies -1075.384301 Eh
Sum of electronic and thermal Energies -1075.367134 Eh
Sum of electronic and thermal Enthalpies -1075.366190 Eh
Sum of electronic and thermal Free Energies -1075.430579 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9210 4.2183 -2.0428 6.1108

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3711 -100.6457 -97.8288 5.1416 -0.4049 0.3607

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