GENERAL INFO

Title: 000263513
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162424
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H26N4O
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: -1070.50442757 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.7886 0.0661 4.1946 9.7385

Quadrupole moment

XX YY ZZ XY XZ YZ
-217.0644 -125.9253 -156.2323 -4.5773 23.9244 9.1576

JOB |

Energies

Energy Value Units
SCF Done: -1070.50436452 Eh
Zero-point correction 0.423518 Eh
Thermal correction to Energy 0.449342 Eh
Thermal correction to Enthalpy 0.450286 Eh
Thermal correction to Gibbs Free Energy 0.362785 Eh
Sum of electronic and zero-point Energies -1070.080846 Eh
Sum of electronic and thermal Energies -1070.055023 Eh
Sum of electronic and thermal Enthalpies -1070.054079 Eh
Sum of electronic and thermal Free Energies -1070.141579 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3614 6.3739 -0.1214 9.7382

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.8289 -154.8717 -148.0251 -43.4055 -5.8220 4.8168

Report data Creative Commons License
This HTML file Creative Commons License