GENERAL INFO

Title: 000065954
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39810
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 24 N 4 O 1
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: -1107.41869839 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1805 0.0880 0.6003 0.6330

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.1682 -124.4888 -159.6661 -21.7599 -0.4988 0.5038

JOB |

Energies

Energy Value Units
SCF Done: -1107.41856141 Eh
Zero-point correction 0.410491 Eh
Thermal correction to Energy 0.433796 Eh
Thermal correction to Enthalpy 0.434740 Eh
Thermal correction to Gibbs Free Energy 0.358638 Eh
Sum of electronic and zero-point Energies -1107.008070 Eh
Sum of electronic and thermal Energies -1106.984766 Eh
Sum of electronic and thermal Enthalpies -1106.983822 Eh
Sum of electronic and thermal Free Energies -1107.059923 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1437 -0.1222 0.6037 0.6325

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.1769 -162.5498 -159.6649 1.7835 -2.1858 -0.2186

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