GENERAL INFO

Title: 000223563
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131702
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H22N4O3
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: -990.146836574 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9195 -0.0689 0.0185 5.9199

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.6929 -130.0091 -124.0534 -2.7977 0.0887 0.0469

JOB |

Energies

Energy Value Units
SCF Done: -990.146836320 Eh
Zero-point correction 0.354468 Eh
Thermal correction to Energy 0.377830 Eh
Thermal correction to Enthalpy 0.378775 Eh
Thermal correction to Gibbs Free Energy 0.297589 Eh
Sum of electronic and zero-point Energies -989.792369 Eh
Sum of electronic and thermal Energies -989.769006 Eh
Sum of electronic and thermal Enthalpies -989.768062 Eh
Sum of electronic and thermal Free Energies -989.849247 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9195 -0.0670 -0.0076 5.9199

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.7726 -130.0065 -124.0528 -2.7704 0.0242 0.0292

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