GENERAL INFO

Title: 000060366
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45638
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 32 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: 2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -996.460317197 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0125 6.7958 0.0008 6.7959

Quadrupole moment

XX YY ZZ XY XZ YZ
381.9740 -103.3929 -118.9350 -0.0056 0.9672 0.0103

JOB |

Energies

Energy Value Units
SCF Done: -996.460317248 Eh
Zero-point correction 0.477167 Eh
Thermal correction to Energy 0.503149 Eh
Thermal correction to Enthalpy 0.504093 Eh
Thermal correction to Gibbs Free Energy 0.418690 Eh
Sum of electronic and zero-point Energies -995.983150 Eh
Sum of electronic and thermal Energies -995.957169 Eh
Sum of electronic and thermal Enthalpies -995.956224 Eh
Sum of electronic and thermal Free Energies -996.041628 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 -5.9226 -0.0032 5.9226

Quadrupole moment

XX YY ZZ XY XZ YZ
381.9758 -104.5491 -118.9369 -0.0015 0.0187 -0.0002

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