GENERAL INFO

Title: 000264672
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162665
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H27N7O
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: -1159.10456158 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0636 -4.6108 0.2181 5.0563

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.2609 -149.0909 -160.7809 -12.8868 1.8340 0.3451

JOB |

Energies

Energy Value Units
SCF Done: -1159.10451959 Eh
Zero-point correction 0.440313 Eh
Thermal correction to Energy 0.467821 Eh
Thermal correction to Enthalpy 0.468766 Eh
Thermal correction to Gibbs Free Energy 0.378967 Eh
Sum of electronic and zero-point Energies -1158.664206 Eh
Sum of electronic and thermal Energies -1158.636698 Eh
Sum of electronic and thermal Enthalpies -1158.635754 Eh
Sum of electronic and thermal Free Energies -1158.725553 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2388 4.5301 0.1780 5.0563

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.9406 -148.0243 -160.7897 -14.3163 -1.8648 -0.5839

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