GENERAL INFO

Title: 000170553
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102346
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 17 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: -1036.16400649 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2659 -3.9064 2.1587 5.0054

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0782 -92.6181 -98.3813 -6.4632 6.5395 -5.4275

JOB |

Energies

Energy Value Units
SCF Done: -1036.16400880 Eh
Zero-point correction 0.265662 Eh
Thermal correction to Energy 0.281912 Eh
Thermal correction to Enthalpy 0.282857 Eh
Thermal correction to Gibbs Free Energy 0.219867 Eh
Sum of electronic and zero-point Energies -1035.898347 Eh
Sum of electronic and thermal Energies -1035.882096 Eh
Sum of electronic and thermal Enthalpies -1035.881152 Eh
Sum of electronic and thermal Free Energies -1035.944142 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7104 4.1467 0.7173 5.0056

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.5622 -87.1394 -100.5542 -5.3419 -3.4855 3.8210

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