GENERAL INFO

Title: 000134254
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74547
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 18 N 4
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: -876.436494064 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0885 -0.4036 -0.1872 1.1759

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.1799 -112.1907 -130.2195 -8.2727 0.3349 1.3361

JOB |

Energies

Energy Value Units
SCF Done: -876.436500419 Eh
Zero-point correction 0.315897 Eh
Thermal correction to Energy 0.335018 Eh
Thermal correction to Enthalpy 0.335962 Eh
Thermal correction to Gibbs Free Energy 0.266940 Eh
Sum of electronic and zero-point Energies -876.120604 Eh
Sum of electronic and thermal Energies -876.101483 Eh
Sum of electronic and thermal Enthalpies -876.100538 Eh
Sum of electronic and thermal Free Energies -876.169561 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0886 0.4102 0.1716 1.1759

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.4249 -112.1757 -130.3134 8.0377 -0.4697 0.4066

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