GENERAL INFO

Title: 000011108
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7454
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 Cl 2 N 1
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: -1362.95401682 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0149 -0.0005 -0.0002 1.0149

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5292 -106.3846 -92.5769 -0.0032 0.0082 -1.1732

JOB |

Energies

Energy Value Units
SCF Done: -1362.95401876 Eh
Zero-point correction 0.209817 Eh
Thermal correction to Energy 0.223131 Eh
Thermal correction to Enthalpy 0.224075 Eh
Thermal correction to Gibbs Free Energy 0.167188 Eh
Sum of electronic and zero-point Energies -1362.744202 Eh
Sum of electronic and thermal Energies -1362.730888 Eh
Sum of electronic and thermal Enthalpies -1362.729944 Eh
Sum of electronic and thermal Free Energies -1362.786831 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0022 1.0149 0.0008 1.0149

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.3749 -93.4731 -92.5866 -0.0173 -1.2291 -0.0116

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