GENERAL INFO

Title: 000085825
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54005
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 24 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: -1022.73476807 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1602 -0.5488 0.5925 2.3062

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.4806 -102.5559 -94.6019 -3.5741 0.6364 -3.3646

JOB |

Energies

Energy Value Units
SCF Done: -1022.73469631 Eh
Zero-point correction 0.336589 Eh
Thermal correction to Energy 0.354986 Eh
Thermal correction to Enthalpy 0.355930 Eh
Thermal correction to Gibbs Free Energy 0.287650 Eh
Sum of electronic and zero-point Energies -1022.398107 Eh
Sum of electronic and thermal Energies -1022.379711 Eh
Sum of electronic and thermal Enthalpies -1022.378767 Eh
Sum of electronic and thermal Free Energies -1022.447046 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1464 0.6038 0.5898 2.3064

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1090 -103.4747 -93.9890 -3.2643 -0.7042 2.6395

Report data Creative Commons License
This HTML file Creative Commons License