GENERAL INFO

Title: 000002422
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/282
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 24 N 6 O 1
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: -1102.62151878 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1234 0.5462 0.7371 0.9257

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.0097 -132.6792 -144.6167 -21.9410 5.2766 -3.0573

JOB |

Energies

Energy Value Units
SCF Done: -1102.62153120 Eh
Zero-point correction 0.403744 Eh
Thermal correction to Energy 0.427749 Eh
Thermal correction to Enthalpy 0.428694 Eh
Thermal correction to Gibbs Free Energy 0.346153 Eh
Sum of electronic and zero-point Energies -1102.217787 Eh
Sum of electronic and thermal Energies -1102.193782 Eh
Sum of electronic and thermal Enthalpies -1102.192838 Eh
Sum of electronic and thermal Free Energies -1102.275378 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3120 0.4526 0.7452 0.9260

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.7497 -148.7567 -144.7717 -15.7732 5.3563 -0.5119

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