GENERAL INFO

Title: 000208781
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121845
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 20 N 4 O 1
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: -800.559308629 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8560 -8.0200 2.1243 8.7744

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.7749 -115.0779 -109.1713 -9.7731 6.1763 2.9990

JOB |

Energies

Energy Value Units
SCF Done: -800.559232013 Eh
Zero-point correction 0.322672 Eh
Thermal correction to Energy 0.338422 Eh
Thermal correction to Enthalpy 0.339366 Eh
Thermal correction to Gibbs Free Energy 0.279960 Eh
Sum of electronic and zero-point Energies -800.236560 Eh
Sum of electronic and thermal Energies -800.220810 Eh
Sum of electronic and thermal Enthalpies -800.219866 Eh
Sum of electronic and thermal Free Energies -800.279272 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6658 -8.3591 -0.1405 8.7750

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8862 -118.2791 -108.0077 11.5234 3.5481 -0.3581

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