GENERAL INFO

Title: 000083371
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55436
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 18 Cl 1 N 1 O 1
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: -943.079677175 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0643 -5.4613 -0.2564 5.4677

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.7468 -95.9448 -82.1626 0.5813 0.0761 -1.0061

JOB |

Energies

Energy Value Units
SCF Done: -943.079628578 Eh
Zero-point correction 0.258804 Eh
Thermal correction to Energy 0.274422 Eh
Thermal correction to Enthalpy 0.275366 Eh
Thermal correction to Gibbs Free Energy 0.212909 Eh
Sum of electronic and zero-point Energies -942.820824 Eh
Sum of electronic and thermal Energies -942.805207 Eh
Sum of electronic and thermal Enthalpies -942.804263 Eh
Sum of electronic and thermal Free Energies -942.866719 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5061 -5.4096 -0.6110 5.4675

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.6308 -94.0160 -82.4162 0.0073 0.0263 -2.0904

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