GENERAL INFO

Title: 000295507
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189812
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H19ClN2O2
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: -1111.57251004 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8805 3.2345 0.6935 3.8051

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.8609 -101.0360 -97.6597 -11.9728 -7.0723 -4.8279

JOB |

Energies

Energy Value Units
SCF Done: -1111.57239678 Eh
Zero-point correction 0.288596 Eh
Thermal correction to Energy 0.305446 Eh
Thermal correction to Enthalpy 0.306390 Eh
Thermal correction to Gibbs Free Energy 0.241090 Eh
Sum of electronic and zero-point Energies -1111.283800 Eh
Sum of electronic and thermal Energies -1111.266951 Eh
Sum of electronic and thermal Enthalpies -1111.266007 Eh
Sum of electronic and thermal Free Energies -1111.331306 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6919 -3.4031 0.1858 3.8050

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.0102 -101.8485 -96.2558 -14.2602 5.4778 3.7152

Report data Creative Commons License
This HTML file Creative Commons License