GENERAL INFO

Title: 000217797
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131480
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H26N4O2
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: -1031.49555746 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9035 2.5711 4.3543 7.0438

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.9853 -132.8721 -139.5169 -9.0977 6.7938 11.7674

JOB |

Energies

Energy Value Units
SCF Done: -1031.49550675 Eh
Zero-point correction 0.413438 Eh
Thermal correction to Energy 0.436719 Eh
Thermal correction to Enthalpy 0.437664 Eh
Thermal correction to Gibbs Free Energy 0.357954 Eh
Sum of electronic and zero-point Energies -1031.082069 Eh
Sum of electronic and thermal Energies -1031.058787 Eh
Sum of electronic and thermal Enthalpies -1031.057843 Eh
Sum of electronic and thermal Free Energies -1031.137553 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3276 -2.8262 3.6384 7.0433

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.4836 -129.4705 -145.1051 -8.0450 -8.2336 -10.1270

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