GENERAL INFO

Title: 000214165
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128115
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H21Cl2NO
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: -1442.85159836 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8075 0.1924 -0.4080 2.8435

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4534 -120.8953 -100.8707 -0.4545 6.1849 -0.5351

JOB |

Energies

Energy Value Units
SCF Done: -1442.85153671 Eh
Zero-point correction 0.299487 Eh
Thermal correction to Energy 0.317568 Eh
Thermal correction to Enthalpy 0.318512 Eh
Thermal correction to Gibbs Free Energy 0.247604 Eh
Sum of electronic and zero-point Energies -1442.552049 Eh
Sum of electronic and thermal Energies -1442.533968 Eh
Sum of electronic and thermal Enthalpies -1442.533024 Eh
Sum of electronic and thermal Free Energies -1442.603933 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7983 0.1270 -0.4896 2.8436

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2794 -120.9157 -100.6313 0.0153 5.8999 0.4759

Report data Creative Commons License
This HTML file Creative Commons License