GENERAL INFO

Title: 000218412
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129527
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H24N6O
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: -1102.60994801 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3219 -1.5063 2.8029 5.3669

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.5808 -150.6346 -146.0675 8.3046 -34.0876 -1.2510

JOB |

Energies

Energy Value Units
SCF Done: -1102.60990506 Eh
Zero-point correction 0.404778 Eh
Thermal correction to Energy 0.428935 Eh
Thermal correction to Enthalpy 0.429879 Eh
Thermal correction to Gibbs Free Energy 0.344868 Eh
Sum of electronic and zero-point Energies -1102.205127 Eh
Sum of electronic and thermal Energies -1102.180970 Eh
Sum of electronic and thermal Enthalpies -1102.180026 Eh
Sum of electronic and thermal Free Energies -1102.265037 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2446 -3.2616 -0.3738 5.3660

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.4260 -144.0342 -150.6205 -34.4057 -11.8268 1.2019

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