GENERAL INFO

Title: 000100852
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81198
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 15 Cl 1 N 2
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: -996.897071090 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2513 0.7743 0.2754 4.3300

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5331 -83.9039 -92.6308 -0.9786 -2.3277 -3.6688

JOB |

Energies

Energy Value Units
SCF Done: -996.897015447 Eh
Zero-point correction 0.241190 Eh
Thermal correction to Energy 0.254257 Eh
Thermal correction to Enthalpy 0.255201 Eh
Thermal correction to Gibbs Free Energy 0.201652 Eh
Sum of electronic and zero-point Energies -996.655825 Eh
Sum of electronic and thermal Energies -996.642758 Eh
Sum of electronic and thermal Enthalpies -996.641814 Eh
Sum of electronic and thermal Free Energies -996.695364 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2660 0.5895 -0.4517 4.3302

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1589 -82.6925 -93.9147 0.7775 -2.4655 1.1235

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