GENERAL INFO

Title: 000268496
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164396
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H23ClN4
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: -1263.24146347 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5075 -3.3410 3.3933 4.9950

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.6198 -122.0621 -132.1711 -5.7860 0.3481 -1.7339

JOB |

Energies

Energy Value Units
SCF Done: -1263.24143176 Eh
Zero-point correction 0.359194 Eh
Thermal correction to Energy 0.379683 Eh
Thermal correction to Enthalpy 0.380627 Eh
Thermal correction to Gibbs Free Energy 0.307665 Eh
Sum of electronic and zero-point Energies -1262.882238 Eh
Sum of electronic and thermal Energies -1262.861749 Eh
Sum of electronic and thermal Enthalpies -1262.860805 Eh
Sum of electronic and thermal Free Energies -1262.933767 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7842 3.6395 -2.9195 4.9953

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.8504 -120.5727 -132.5401 4.6248 0.6679 -0.7659

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