GENERAL INFO

Title: 000255549
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156437
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H15ClN2O
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: -957.929357017 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3128 1.9285 0.3148 2.3540

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.8478 -84.6602 -79.5451 -7.8341 3.6807 0.4746

JOB |

Energies

Energy Value Units
SCF Done: -957.929252687 Eh
Zero-point correction 0.228179 Eh
Thermal correction to Energy 0.239858 Eh
Thermal correction to Enthalpy 0.240802 Eh
Thermal correction to Gibbs Free Energy 0.188511 Eh
Sum of electronic and zero-point Energies -957.701074 Eh
Sum of electronic and thermal Energies -957.689394 Eh
Sum of electronic and thermal Enthalpies -957.688450 Eh
Sum of electronic and thermal Free Energies -957.740742 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2612 -1.8126 0.8156 2.3539

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9660 -84.7372 -79.7491 -9.2834 -1.2242 0.8086

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