GENERAL INFO

Title: 000072841
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45572
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 28 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1032.59746816 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.5781 3.3954 0.2850 9.2301

Quadrupole moment

XX YY ZZ XY XZ YZ
-227.5560 -138.9027 -141.6697 -18.2554 -2.8565 -1.3346

JOB |

Energies

Energy Value Units
SCF Done: -1032.59745010 Eh
Zero-point correction 0.431673 Eh
Thermal correction to Energy 0.457475 Eh
Thermal correction to Enthalpy 0.458419 Eh
Thermal correction to Gibbs Free Energy 0.370238 Eh
Sum of electronic and zero-point Energies -1032.165777 Eh
Sum of electronic and thermal Energies -1032.139975 Eh
Sum of electronic and thermal Enthalpies -1032.139031 Eh
Sum of electronic and thermal Free Energies -1032.227212 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.5623 -3.4309 0.3317 9.2301

Quadrupole moment

XX YY ZZ XY XZ YZ
-233.6968 -139.0549 -141.7070 -19.9112 3.2391 1.3180

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