GENERAL INFO

Title: 000276058
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172893
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H19ClN2O
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: -1036.42810703 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7590 -1.1294 -0.7068 3.0639

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0543 -104.6997 -91.6634 -3.3374 -3.5110 2.4305

JOB |

Energies

Energy Value Units
SCF Done: -1036.42807791 Eh
Zero-point correction 0.285222 Eh
Thermal correction to Energy 0.300580 Eh
Thermal correction to Enthalpy 0.301524 Eh
Thermal correction to Gibbs Free Energy 0.240562 Eh
Sum of electronic and zero-point Energies -1036.142856 Eh
Sum of electronic and thermal Energies -1036.127498 Eh
Sum of electronic and thermal Enthalpies -1036.126554 Eh
Sum of electronic and thermal Free Energies -1036.187516 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5752 -1.4972 0.7157 3.0636

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.3375 -105.9165 -91.5218 0.7361 -3.7166 -1.4860

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