GENERAL INFO

Title: 000028797
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22816
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 19 Cl 2 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: -1590.07363841 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.3377 -3.2602 0.0311 8.9525

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.1711 -113.4311 -126.8357 -1.4508 0.1385 1.5128

JOB |

Energies

Energy Value Units
SCF Done: -1590.07364031 Eh
Zero-point correction 0.300109 Eh
Thermal correction to Energy 0.319859 Eh
Thermal correction to Enthalpy 0.320803 Eh
Thermal correction to Gibbs Free Energy 0.249999 Eh
Sum of electronic and zero-point Energies -1589.773531 Eh
Sum of electronic and thermal Energies -1589.753781 Eh
Sum of electronic and thermal Enthalpies -1589.752837 Eh
Sum of electronic and thermal Free Energies -1589.823642 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.3977 -3.0979 0.1658 8.9524

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.1034 -113.1752 -126.8456 3.3438 0.4871 -1.4215

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