GENERAL INFO

Title: 000255547
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156439
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: -1036.43881970 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0882 -2.0181 0.1236 2.9066

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1838 -99.7999 -89.9748 7.6799 0.1389 1.2964

JOB |

Energies

Energy Value Units
SCF Done: -1036.43871751 Eh
Zero-point correction 0.285398 Eh
Thermal correction to Energy 0.300862 Eh
Thermal correction to Enthalpy 0.301806 Eh
Thermal correction to Gibbs Free Energy 0.239152 Eh
Sum of electronic and zero-point Energies -1036.153320 Eh
Sum of electronic and thermal Energies -1036.137856 Eh
Sum of electronic and thermal Enthalpies -1036.136912 Eh
Sum of electronic and thermal Free Energies -1036.199566 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0575 2.0014 -0.4579 2.9067

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.7607 -100.2375 -90.2545 7.6571 -2.7214 2.0349

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