GENERAL INFO

Title: 000241117
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148144
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H24N6O
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: -1140.58004494 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0023 -4.3030 -0.0304 4.3031

Quadrupole moment

XX YY ZZ XY XZ YZ
-25.6520 -134.3402 -162.4744 -0.0461 1.1854 0.1102

JOB |

Energies

Energy Value Units
SCF Done: -1140.58004459 Eh
Zero-point correction 0.404012 Eh
Thermal correction to Energy 0.430069 Eh
Thermal correction to Enthalpy 0.431013 Eh
Thermal correction to Gibbs Free Energy 0.344845 Eh
Sum of electronic and zero-point Energies -1140.176033 Eh
Sum of electronic and thermal Energies -1140.149975 Eh
Sum of electronic and thermal Enthalpies -1140.149031 Eh
Sum of electronic and thermal Free Energies -1140.235200 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 -4.3031 0.0131 4.3031

Quadrupole moment

XX YY ZZ XY XZ YZ
-25.6435 -134.1639 -162.4828 -0.0090 0.5715 0.0030

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