GENERAL INFO

Title: 000278330
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177069
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: -1075.69002538 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8784 1.6393 0.3252 2.5142

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1386 -106.2726 -98.7026 -2.7513 -6.4064 -2.6271

JOB |

Energies

Energy Value Units
SCF Done: -1075.69001543 Eh
Zero-point correction 0.312584 Eh
Thermal correction to Energy 0.329579 Eh
Thermal correction to Enthalpy 0.330523 Eh
Thermal correction to Gibbs Free Energy 0.265049 Eh
Sum of electronic and zero-point Energies -1075.377432 Eh
Sum of electronic and thermal Energies -1075.360436 Eh
Sum of electronic and thermal Enthalpies -1075.359492 Eh
Sum of electronic and thermal Free Energies -1075.424967 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7999 -1.7493 0.1466 2.5142

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.9764 -106.8984 -98.3737 -4.0515 6.2604 1.6025

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