GENERAL INFO

Title: 000253570
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155684
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H22N4O
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: -991.994836201 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6174 2.8101 -4.6524 5.4702

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.6244 -141.4372 -134.4287 -8.2676 4.5808 -4.2990

JOB |

Energies

Energy Value Units
SCF Done: -991.994825799 Eh
Zero-point correction 0.367760 Eh
Thermal correction to Energy 0.391135 Eh
Thermal correction to Enthalpy 0.392079 Eh
Thermal correction to Gibbs Free Energy 0.312333 Eh
Sum of electronic and zero-point Energies -991.627066 Eh
Sum of electronic and thermal Energies -991.603691 Eh
Sum of electronic and thermal Enthalpies -991.602747 Eh
Sum of electronic and thermal Free Energies -991.682492 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5664 -5.4172 -0.5130 5.4708

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.5968 -131.8017 -143.8541 8.9576 1.8779 -0.9472

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