GENERAL INFO

Title: 000241110
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148146
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H22N4O3
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: -1180.30607105 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0007 -8.6831 -0.0271 8.6832

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7444 -141.5778 -158.8531 0.0207 -5.8227 0.0253

JOB |

Energies

Energy Value Units
SCF Done: -1180.30604847 Eh
Zero-point correction 0.380164 Eh
Thermal correction to Energy 0.406237 Eh
Thermal correction to Enthalpy 0.407182 Eh
Thermal correction to Gibbs Free Energy 0.319839 Eh
Sum of electronic and zero-point Energies -1179.925885 Eh
Sum of electronic and thermal Energies -1179.899811 Eh
Sum of electronic and thermal Enthalpies -1179.898867 Eh
Sum of electronic and thermal Free Energies -1179.986209 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0005 8.6832 0.0024 8.6832

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.3878 -143.2937 -159.2103 -0.0015 2.8278 -0.0048

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