GENERAL INFO

Title: 000270067
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173935
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H22N4O4
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: -1217.52028816 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3288 -1.1613 -1.5811 3.8639

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.8385 -167.2181 -148.2186 12.5583 -5.0088 -0.5803

JOB |

Energies

Energy Value Units
SCF Done: -1217.52023378 Eh
Zero-point correction 0.380699 Eh
Thermal correction to Energy 0.406924 Eh
Thermal correction to Enthalpy 0.407868 Eh
Thermal correction to Gibbs Free Energy 0.320751 Eh
Sum of electronic and zero-point Energies -1217.139534 Eh
Sum of electronic and thermal Energies -1217.113309 Eh
Sum of electronic and thermal Enthalpies -1217.112365 Eh
Sum of electronic and thermal Free Energies -1217.199482 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4617 -0.4438 1.6560 3.8630

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.3549 -150.3224 -163.1637 -14.1427 -8.2331 -7.6851

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