GENERAL INFO

Title: 000002984
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2244
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 24 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: -1067.45775060 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5317 1.3451 0.7654 3.8559

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.5786 -139.6769 -141.8320 -5.5415 -3.8405 8.3342

JOB |

Energies

Energy Value Units
SCF Done: -1067.45777460 Eh
Zero-point correction 0.387622 Eh
Thermal correction to Energy 0.412519 Eh
Thermal correction to Enthalpy 0.413463 Eh
Thermal correction to Gibbs Free Energy 0.328589 Eh
Sum of electronic and zero-point Energies -1067.070153 Eh
Sum of electronic and thermal Energies -1067.045255 Eh
Sum of electronic and thermal Enthalpies -1067.044311 Eh
Sum of electronic and thermal Free Energies -1067.129185 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7889 0.0094 -0.7174 3.8562

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.0482 -141.3263 -141.4417 -2.5785 6.3256 6.5094

Report data Creative Commons License
This HTML file Creative Commons License