GENERAL INFO

Title: 000029986
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21146
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 24 Cl 2 N 2 O 2
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: -1840.89440266 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4694 -0.2886 1.0141 1.1541

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.3109 -148.6144 -157.1710 6.8491 2.3679 -1.3379

JOB |

Energies

Energy Value Units
SCF Done: -1840.89448199 Eh
Zero-point correction 0.384770 Eh
Thermal correction to Energy 0.408800 Eh
Thermal correction to Enthalpy 0.409744 Eh
Thermal correction to Gibbs Free Energy 0.328620 Eh
Sum of electronic and zero-point Energies -1840.509712 Eh
Sum of electronic and thermal Energies -1840.485682 Eh
Sum of electronic and thermal Enthalpies -1840.484738 Eh
Sum of electronic and thermal Free Energies -1840.565862 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4350 0.5598 -0.9101 1.1536

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.5537 -149.2273 -157.3881 -4.2208 -3.7943 0.5576

Report data Creative Commons License
This HTML file Creative Commons License