GENERAL INFO

Title: 000208251
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122191
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 22 N 6 O 2
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: -1138.51940778 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3933 0.2126 0.1652 2.4084

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.1657 -161.9333 -139.8332 -15.0979 2.8270 1.0261

JOB |

Energies

Energy Value Units
SCF Done: -1138.51941408 Eh
Zero-point correction 0.379084 Eh
Thermal correction to Energy 0.403699 Eh
Thermal correction to Enthalpy 0.404643 Eh
Thermal correction to Gibbs Free Energy 0.322374 Eh
Sum of electronic and zero-point Energies -1138.140330 Eh
Sum of electronic and thermal Energies -1138.115715 Eh
Sum of electronic and thermal Enthalpies -1138.114771 Eh
Sum of electronic and thermal Free Energies -1138.197040 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8544 -1.5098 0.2874 2.4085

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.4203 -143.9726 -140.4580 -1.7770 7.0346 -0.4771

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