GENERAL INFO

Title: 000043282
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29369
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 18 Cl 1 N 1 O 3
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: -1093.35845170 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7725 -2.0092 -0.7382 2.7792

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.1249 -93.1478 -92.1499 -1.6404 -13.2647 -8.8534

JOB |

Energies

Energy Value Units
SCF Done: -1093.35842317 Eh
Zero-point correction 0.266955 Eh
Thermal correction to Energy 0.283664 Eh
Thermal correction to Enthalpy 0.284608 Eh
Thermal correction to Gibbs Free Energy 0.218317 Eh
Sum of electronic and zero-point Energies -1093.091468 Eh
Sum of electronic and thermal Energies -1093.074760 Eh
Sum of electronic and thermal Enthalpies -1093.073815 Eh
Sum of electronic and thermal Free Energies -1093.140106 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6533 -2.2023 -0.3775 2.7796

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5909 -96.5262 -88.8616 -4.5271 -13.1236 -7.5672

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