GENERAL INFO

Title: 000230009
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141165
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H26N4O2
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: -955.430920773 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0388 -0.1455 3.2732 5.2007

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.2955 -125.7605 -140.9378 15.6995 9.9780 -12.5034

JOB |

Energies

Energy Value Units
SCF Done: -955.430908311 Eh
Zero-point correction 0.399160 Eh
Thermal correction to Energy 0.424418 Eh
Thermal correction to Enthalpy 0.425362 Eh
Thermal correction to Gibbs Free Energy 0.337828 Eh
Sum of electronic and zero-point Energies -955.031749 Eh
Sum of electronic and thermal Energies -955.006491 Eh
Sum of electronic and thermal Enthalpies -955.005546 Eh
Sum of electronic and thermal Free Energies -955.093080 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0337 0.2185 3.2754 5.2007

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.5160 -125.2093 -141.1368 15.3224 -10.9963 12.2119

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