GENERAL INFO

Title: 000225108
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134866
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H20ClNO
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: -1096.45526982 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8923 1.8043 -0.3728 2.0471

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4460 -102.2121 -107.0560 -0.1456 -1.4713 0.0979

JOB |

Energies

Energy Value Units
SCF Done: -1096.45527447 Eh
Zero-point correction 0.301659 Eh
Thermal correction to Energy 0.319909 Eh
Thermal correction to Enthalpy 0.320853 Eh
Thermal correction to Gibbs Free Energy 0.255593 Eh
Sum of electronic and zero-point Energies -1096.153615 Eh
Sum of electronic and thermal Energies -1096.135365 Eh
Sum of electronic and thermal Enthalpies -1096.134421 Eh
Sum of electronic and thermal Free Energies -1096.199681 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8847 -1.8243 0.2809 2.0469

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4632 -101.6737 -106.9995 0.2246 1.4794 0.2228

Report data Creative Commons License
This HTML file Creative Commons License