GENERAL INFO

Title: 000057295
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36061
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 26 N 4 O 3
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: -1068.64437188 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4863 0.7594 2.6623 3.1423

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.9675 -126.7282 -142.2318 -1.4561 -8.8227 3.1720

JOB |

Energies

Energy Value Units
SCF Done: -1068.64432016 Eh
Zero-point correction 0.412311 Eh
Thermal correction to Energy 0.436367 Eh
Thermal correction to Enthalpy 0.437311 Eh
Thermal correction to Gibbs Free Energy 0.357425 Eh
Sum of electronic and zero-point Energies -1068.232009 Eh
Sum of electronic and thermal Energies -1068.207953 Eh
Sum of electronic and thermal Enthalpies -1068.207009 Eh
Sum of electronic and thermal Free Energies -1068.286895 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5090 0.4881 -2.7126 3.1423

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.1997 -127.4228 -141.6092 1.1091 -8.8258 -3.7997

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