GENERAL INFO

Title: 000105905
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86583
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 19 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -912.865008724 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5426 -0.6489 1.3843 4.7930

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.5517 -105.9174 -108.4910 4.6029 -1.7104 -1.6578

JOB |

Energies

Energy Value Units
SCF Done: -912.864876620 Eh
Zero-point correction 0.326411 Eh
Thermal correction to Energy 0.341849 Eh
Thermal correction to Enthalpy 0.342794 Eh
Thermal correction to Gibbs Free Energy 0.283512 Eh
Sum of electronic and zero-point Energies -912.538466 Eh
Sum of electronic and thermal Energies -912.523027 Eh
Sum of electronic and thermal Enthalpies -912.522083 Eh
Sum of electronic and thermal Free Energies -912.581364 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2825 0.5610 -1.4747 4.5639

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.9292 -106.3349 -108.1465 -3.9277 2.1436 -1.8722

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