GENERAL INFO

Title: 000262897
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168074
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H14ClNOSi
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: -1115.87782736 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4130 0.3312 3.6471 4.3856

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0458 -75.7420 -78.0910 -9.0425 -11.9221 1.2601

JOB |

Energies

Energy Value Units
SCF Done: -1115.87778939 Eh
Zero-point correction 0.193436 Eh
Thermal correction to Energy 0.208151 Eh
Thermal correction to Enthalpy 0.209095 Eh
Thermal correction to Gibbs Free Energy 0.149561 Eh
Sum of electronic and zero-point Energies -1115.684353 Eh
Sum of electronic and thermal Energies -1115.669638 Eh
Sum of electronic and thermal Enthalpies -1115.668694 Eh
Sum of electronic and thermal Free Energies -1115.728228 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4478 0.9239 3.5199 4.3858

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1518 -76.4921 -77.1652 -3.5473 16.2768 -1.0978

Report data Creative Commons License
This HTML file Creative Commons License