GENERAL INFO

Title: 000093728
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65004
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 22 N 6
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: -1026.14355406 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0642 0.0563 -1.6456 6.2837

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.1303 -135.5981 -131.1609 -12.9857 -17.9015 1.0245

JOB |

Energies

Energy Value Units
SCF Done: -1026.14352039 Eh
Zero-point correction 0.372846 Eh
Thermal correction to Energy 0.396395 Eh
Thermal correction to Enthalpy 0.397340 Eh
Thermal correction to Gibbs Free Energy 0.315394 Eh
Sum of electronic and zero-point Energies -1025.770674 Eh
Sum of electronic and thermal Energies -1025.747125 Eh
Sum of electronic and thermal Enthalpies -1025.746181 Eh
Sum of electronic and thermal Free Energies -1025.828126 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0336 1.3187 1.1598 6.2840

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.6857 -133.5738 -134.4669 22.0504 3.0329 2.1575

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