GENERAL INFO

Title: 000257670
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161669
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H15ClN2O
Calculation type: Geometry optimization Minimum
Method(s): PBEPBE Hirshfeld
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: -957.936016764 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9864 -6.1184 -1.0837 6.2914

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2722 -83.6322 -78.6794 -3.5649 -1.9373 -1.1214

JOB |

Energies

Energy Value Units
SCF Done: -957.936057403 Eh
Zero-point correction 0.228528 Eh
Thermal correction to Energy 0.241718 Eh
Thermal correction to Enthalpy 0.242662 Eh
Thermal correction to Gibbs Free Energy 0.188123 Eh
Sum of electronic and zero-point Energies -957.707529 Eh
Sum of electronic and thermal Energies -957.694339 Eh
Sum of electronic and thermal Enthalpies -957.693395 Eh
Sum of electronic and thermal Free Energies -957.747934 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7287 5.9728 0.9584 6.2913

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.6830 -82.9038 -78.8504 4.0281 1.7908 -1.4035

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