GENERAL INFO

Title: 000054020
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35020
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 23 Cl 1 N 2 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: -1229.06837327 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8135 0.9600 -2.1890 2.5249

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.0831 -122.3753 -130.8789 5.4737 6.8180 3.3175

JOB |

Energies

Energy Value Units
SCF Done: -1229.06828489 Eh
Zero-point correction 0.352656 Eh
Thermal correction to Energy 0.373362 Eh
Thermal correction to Enthalpy 0.374306 Eh
Thermal correction to Gibbs Free Energy 0.302095 Eh
Sum of electronic and zero-point Energies -1228.715629 Eh
Sum of electronic and thermal Energies -1228.694923 Eh
Sum of electronic and thermal Enthalpies -1228.693979 Eh
Sum of electronic and thermal Free Energies -1228.766189 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8098 1.3242 1.9914 2.5249

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.5668 -123.7916 -129.3580 -4.4400 7.8706 -5.0038

Report data Creative Commons License
This HTML file Creative Commons License