GENERAL INFO

Title: 000138456
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72105
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 16 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: -903.831204935 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1824 -0.1067 1.3014 2.5432

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.4089 -78.2870 -78.5517 -4.6897 2.8848 5.5598

JOB |

Energies

Energy Value Units
SCF Done: -903.831222914 Eh
Zero-point correction 0.231628 Eh
Thermal correction to Energy 0.245519 Eh
Thermal correction to Enthalpy 0.246463 Eh
Thermal correction to Gibbs Free Energy 0.187464 Eh
Sum of electronic and zero-point Energies -903.599595 Eh
Sum of electronic and thermal Energies -903.585704 Eh
Sum of electronic and thermal Enthalpies -903.584760 Eh
Sum of electronic and thermal Free Energies -903.643759 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1238 0.7780 -1.1621 2.5429

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.3215 -83.7193 -74.7056 5.8544 -0.6034 4.5317

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