GENERAL INFO

Title: 000200277
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120284
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 26 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: -808.950729448 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4073 -3.8194 -1.9739 4.3186

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.8663 -124.3207 -113.4562 -2.3618 -3.0142 -5.2560

JOB |

Energies

Energy Value Units
SCF Done: -808.950739029 Eh
Zero-point correction 0.389960 Eh
Thermal correction to Energy 0.412184 Eh
Thermal correction to Enthalpy 0.413128 Eh
Thermal correction to Gibbs Free Energy 0.335512 Eh
Sum of electronic and zero-point Energies -808.560779 Eh
Sum of electronic and thermal Energies -808.538555 Eh
Sum of electronic and thermal Enthalpies -808.537611 Eh
Sum of electronic and thermal Free Energies -808.615227 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2541 -4.2865 -0.4585 4.3185

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.1460 -125.9382 -111.9862 3.6891 -0.9853 -2.8816

Report data Creative Commons License
This HTML file Creative Commons License