GENERAL INFO

Title: 000197231
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135131
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H26N4
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: -957.352238051 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9647 -1.5517 0.9814 2.0740

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.2077 -137.4822 -142.5983 2.4642 4.1518 3.8286

JOB |

Energies

Energy Value Units
SCF Done: -957.352230175 Eh
Zero-point correction 0.417288 Eh
Thermal correction to Energy 0.440140 Eh
Thermal correction to Enthalpy 0.441084 Eh
Thermal correction to Gibbs Free Energy 0.363745 Eh
Sum of electronic and zero-point Energies -956.934942 Eh
Sum of electronic and thermal Energies -956.912090 Eh
Sum of electronic and thermal Enthalpies -956.911146 Eh
Sum of electronic and thermal Free Energies -956.988486 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8877 1.2514 1.3962 2.0745

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.8110 -136.1005 -143.5834 2.3312 -4.7481 -1.6724

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