GENERAL INFO

Title: 000278295
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177089
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H20N4O2
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: -951.886752507 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8010 1.8040 -1.6864 4.5328

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.8146 -121.8722 -124.2171 1.4539 6.1274 -6.4794

JOB |

Energies

Energy Value Units
SCF Done: -951.886765840 Eh
Zero-point correction 0.338490 Eh
Thermal correction to Energy 0.357684 Eh
Thermal correction to Enthalpy 0.358628 Eh
Thermal correction to Gibbs Free Energy 0.290024 Eh
Sum of electronic and zero-point Energies -951.548276 Eh
Sum of electronic and thermal Energies -951.529082 Eh
Sum of electronic and thermal Enthalpies -951.528138 Eh
Sum of electronic and thermal Free Energies -951.596742 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8920 -1.6196 1.6650 4.5324

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.9441 -122.3345 -123.8437 -2.3424 -5.6970 -6.6599

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