GENERAL INFO

Title: 000045411
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28224
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 22 Cl 3 N 3
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: -1937.64197658 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2783 -0.0440 -3.5077 3.5190

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.2402 -149.4459 -117.8959 1.3458 0.5488 -3.2659

JOB |

Energies

Energy Value Units
SCF Done: -1937.64199118 Eh
Zero-point correction 0.320936 Eh
Thermal correction to Energy 0.342035 Eh
Thermal correction to Enthalpy 0.342979 Eh
Thermal correction to Gibbs Free Energy 0.263781 Eh
Sum of electronic and zero-point Energies -1937.321055 Eh
Sum of electronic and thermal Energies -1937.299956 Eh
Sum of electronic and thermal Enthalpies -1937.299012 Eh
Sum of electronic and thermal Free Energies -1937.378211 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2912 0.1961 3.5015 3.5191

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.2962 -149.5616 -116.2535 -1.2048 -0.9074 -1.7303

Report data Creative Commons License
This HTML file Creative Commons License