GENERAL INFO

Title: 000231659
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139902
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H24N4O2
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: -1144.53364227 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0010 -0.0001 0.0006 0.0012

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.4148 -152.3829 -156.0029 22.4743 -7.5834 -5.7036

JOB |

Energies

Energy Value Units
SCF Done: -1144.53362193 Eh
Zero-point correction 0.410758 Eh
Thermal correction to Energy 0.435155 Eh
Thermal correction to Enthalpy 0.436099 Eh
Thermal correction to Gibbs Free Energy 0.352545 Eh
Sum of electronic and zero-point Energies -1144.122864 Eh
Sum of electronic and thermal Energies -1144.098467 Eh
Sum of electronic and thermal Enthalpies -1144.097523 Eh
Sum of electronic and thermal Free Energies -1144.181077 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0011 0.0001 0.0006 0.0012

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.4485 -151.2709 -157.0818 23.1057 5.3118 5.2614

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