GENERAL INFO

Title: 000289929
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182998
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H21N3O2
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: -897.706227461 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7661 4.8139 0.6755 4.9211

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3902 -115.0888 -122.5404 -9.2376 1.1548 -5.4911

JOB |

Energies

Energy Value Units
SCF Done: -897.706141931 Eh
Zero-point correction 0.341551 Eh
Thermal correction to Energy 0.360568 Eh
Thermal correction to Enthalpy 0.361513 Eh
Thermal correction to Gibbs Free Energy 0.294325 Eh
Sum of electronic and zero-point Energies -897.364591 Eh
Sum of electronic and thermal Energies -897.345573 Eh
Sum of electronic and thermal Enthalpies -897.344629 Eh
Sum of electronic and thermal Free Energies -897.411817 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3479 -4.3462 -1.8743 4.9213

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.0110 -115.9215 -124.8407 8.9291 0.7676 -3.3216

Report data Creative Commons License
This HTML file Creative Commons License