GENERAL INFO

Title: 000216337
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126780
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H27N5O2
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: -1086.82524449 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6607 1.4956 1.8320 4.3582

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.2908 -144.9100 -143.3035 -3.8679 -2.1548 2.7386

JOB |

Energies

Energy Value Units
SCF Done: -1086.82524320 Eh
Zero-point correction 0.432160 Eh
Thermal correction to Energy 0.456328 Eh
Thermal correction to Enthalpy 0.457272 Eh
Thermal correction to Gibbs Free Energy 0.375775 Eh
Sum of electronic and zero-point Energies -1086.393084 Eh
Sum of electronic and thermal Energies -1086.368915 Eh
Sum of electronic and thermal Enthalpies -1086.367971 Eh
Sum of electronic and thermal Free Energies -1086.449468 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6433 -1.9574 1.3724 4.3576

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.3076 -143.4518 -144.7203 -4.5872 1.2809 -2.8483

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