GENERAL INFO

Title: 000023431
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16108
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 20 N 2 O 1
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: -805.326830489 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5308 1.9216 0.2575 2.0101

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8322 -112.5947 -113.2376 0.2763 2.7051 6.3246

JOB |

Energies

Energy Value Units
SCF Done: -805.326932493 Eh
Zero-point correction 0.324943 Eh
Thermal correction to Energy 0.343608 Eh
Thermal correction to Enthalpy 0.344552 Eh
Thermal correction to Gibbs Free Energy 0.274977 Eh
Sum of electronic and zero-point Energies -805.001990 Eh
Sum of electronic and thermal Energies -804.983325 Eh
Sum of electronic and thermal Enthalpies -804.982381 Eh
Sum of electronic and thermal Free Energies -805.051955 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3627 1.9548 0.2960 2.0101

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0775 -108.8072 -116.5344 -2.2902 0.5793 -4.8240

Report data Creative Commons License
This HTML file Creative Commons License