GENERAL INFO

Title: 000276311
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191912
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H23Cl2NO
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: -1634.36171852 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1108 -0.1006 -1.1162 5.2322

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.6725 -144.8400 -125.2939 -1.6135 6.5868 -7.9548

JOB |

Energies

Energy Value Units
SCF Done: -1634.36169691 Eh
Zero-point correction 0.348802 Eh
Thermal correction to Energy 0.371568 Eh
Thermal correction to Enthalpy 0.372512 Eh
Thermal correction to Gibbs Free Energy 0.292836 Eh
Sum of electronic and zero-point Energies -1634.012894 Eh
Sum of electronic and thermal Energies -1633.990129 Eh
Sum of electronic and thermal Enthalpies -1633.989184 Eh
Sum of electronic and thermal Free Energies -1634.068861 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9776 -1.5392 0.4791 5.2321

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.3046 -144.5679 -124.9209 0.8269 6.7167 -7.6303

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