GENERAL INFO

Title: 000248101
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150799
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H21Cl2N3O
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: -1780.53909234 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5046 5.2473 -1.0411 5.3733

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.1674 -157.5478 -145.0522 -22.0309 3.5331 -4.2663

JOB |

Energies

Energy Value Units
SCF Done: -1780.53910227 Eh
Zero-point correction 0.344873 Eh
Thermal correction to Energy 0.368373 Eh
Thermal correction to Enthalpy 0.369318 Eh
Thermal correction to Gibbs Free Energy 0.287283 Eh
Sum of electronic and zero-point Energies -1780.194229 Eh
Sum of electronic and thermal Energies -1780.170729 Eh
Sum of electronic and thermal Enthalpies -1780.169785 Eh
Sum of electronic and thermal Free Energies -1780.251819 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4430 -5.1316 -1.5282 5.3726

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.2247 -156.1467 -145.0622 -25.3121 -6.2997 1.9410

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