GENERAL INFO

Title: 000295659
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186893
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H20N2O
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: -805.319120489 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8346 0.9065 -0.4094 3.0041

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.4138 -100.9548 -113.5918 -15.8939 -5.0403 -0.5347

JOB |

Energies

Energy Value Units
SCF Done: -805.319166020 Eh
Zero-point correction 0.327675 Eh
Thermal correction to Energy 0.345174 Eh
Thermal correction to Enthalpy 0.346118 Eh
Thermal correction to Gibbs Free Energy 0.280489 Eh
Sum of electronic and zero-point Energies -804.991491 Eh
Sum of electronic and thermal Energies -804.973993 Eh
Sum of electronic and thermal Enthalpies -804.973048 Eh
Sum of electronic and thermal Free Energies -805.038677 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8421 -0.9085 -0.3516 3.0044

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.8581 -101.3274 -113.6795 -15.7799 6.3910 -0.3701

Report data Creative Commons License
This HTML file Creative Commons License