GENERAL INFO

Title: 000089253
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58257
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 26 N 6 O 4
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: -1253.11708988 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4971 -2.4128 1.9630 3.9888

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.9616 -153.2319 -149.6740 4.3022 11.2349 3.4267

JOB |

Energies

Energy Value Units
SCF Done: -1253.11710348 Eh
Zero-point correction 0.427394 Eh
Thermal correction to Energy 0.454130 Eh
Thermal correction to Enthalpy 0.455075 Eh
Thermal correction to Gibbs Free Energy 0.368220 Eh
Sum of electronic and zero-point Energies -1252.689710 Eh
Sum of electronic and thermal Energies -1252.662973 Eh
Sum of electronic and thermal Enthalpies -1252.662029 Eh
Sum of electronic and thermal Free Energies -1252.748884 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4155 -2.4491 2.0191 3.9886

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.5415 -153.3128 -149.7146 5.1594 10.7809 3.2440

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