GENERAL INFO

Title: 000224620
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130851
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H26N4
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: -881.210951400 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2759 1.8444 -2.0096 3.5524

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.7478 -124.3823 -127.3940 -2.4162 -9.0938 4.1532

JOB |

Energies

Energy Value Units
SCF Done: -881.210783830 Eh
Zero-point correction 0.404304 Eh
Thermal correction to Energy 0.425126 Eh
Thermal correction to Enthalpy 0.426071 Eh
Thermal correction to Gibbs Free Energy 0.353518 Eh
Sum of electronic and zero-point Energies -880.806480 Eh
Sum of electronic and thermal Energies -880.785657 Eh
Sum of electronic and thermal Enthalpies -880.784713 Eh
Sum of electronic and thermal Free Energies -880.857266 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3462 1.9647 -1.8050 3.5528

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.3995 -125.0787 -126.2955 -0.9921 -9.9384 4.1982

Report data Creative Commons License
This HTML file Creative Commons License