GENERAL INFO

Title: 000257085
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162077
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H30N4O
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: -996.808607720 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1554 -10.3944 -0.6484 10.4158

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.7454 -177.7689 -137.0104 14.7136 0.2748 -5.6599

JOB |

Energies

Energy Value Units
SCF Done: -996.808502471 Eh
Zero-point correction 0.462281 Eh
Thermal correction to Energy 0.484074 Eh
Thermal correction to Enthalpy 0.485019 Eh
Thermal correction to Gibbs Free Energy 0.410083 Eh
Sum of electronic and zero-point Energies -996.346221 Eh
Sum of electronic and thermal Energies -996.324428 Eh
Sum of electronic and thermal Enthalpies -996.323484 Eh
Sum of electronic and thermal Free Energies -996.398419 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7508 -10.3827 -0.3661 10.4162

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.0092 -178.2766 -136.5191 12.9425 0.6629 -1.1170

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