GENERAL INFO

Title: 000202370
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121303
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 34 N 4 O 2
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: 2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1073.70501049 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0091 4.4312 0.0778 4.4319

Quadrupole moment

XX YY ZZ XY XZ YZ
486.1142 -121.9435 -129.8673 1.3963 -14.6304 -0.2762

JOB |

Energies

Energy Value Units
SCF Done: -1073.70500233 Eh
Zero-point correction 0.509701 Eh
Thermal correction to Energy 0.537893 Eh
Thermal correction to Enthalpy 0.538838 Eh
Thermal correction to Gibbs Free Energy 0.446244 Eh
Sum of electronic and zero-point Energies -1073.195301 Eh
Sum of electronic and thermal Energies -1073.167109 Eh
Sum of electronic and thermal Enthalpies -1073.166165 Eh
Sum of electronic and thermal Free Energies -1073.258758 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0065 2.7323 0.0115 2.7323

Quadrupole moment

XX YY ZZ XY XZ YZ
486.1066 -123.2011 -129.8709 -0.0478 14.8220 0.0007

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