GENERAL INFO

Title: 000271512
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171992
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H22N4O2
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: -1067.10474227 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0015 -0.0009 3.0572 3.0572

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.2439 -120.8225 -145.1876 3.8676 0.0042 0.0160

JOB |

Energies

Energy Value Units
SCF Done: -1067.10475465 Eh
Zero-point correction 0.371377 Eh
Thermal correction to Energy 0.395657 Eh
Thermal correction to Enthalpy 0.396601 Eh
Thermal correction to Gibbs Free Energy 0.312097 Eh
Sum of electronic and zero-point Energies -1066.733378 Eh
Sum of electronic and thermal Energies -1066.709098 Eh
Sum of electronic and thermal Enthalpies -1066.708154 Eh
Sum of electronic and thermal Free Energies -1066.792657 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0014 0.0012 3.0571 3.0571

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.4215 -120.6447 -146.1792 3.3875 0.0022 -0.0009

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