GENERAL INFO

Title: 000022051
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13918
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 25 N 1 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: -753.657383343 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8441 -0.1752 2.7920 3.3506

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.7022 -106.0626 -115.4168 3.1471 4.0958 4.0266

JOB |

Energies

Energy Value Units
SCF Done: -753.657429146 Eh
Zero-point correction 0.377463 Eh
Thermal correction to Energy 0.396225 Eh
Thermal correction to Enthalpy 0.397170 Eh
Thermal correction to Gibbs Free Energy 0.328894 Eh
Sum of electronic and zero-point Energies -753.279966 Eh
Sum of electronic and thermal Energies -753.261204 Eh
Sum of electronic and thermal Enthalpies -753.260260 Eh
Sum of electronic and thermal Free Energies -753.328536 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9551 -1.7945 2.0465 3.3513

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9483 -107.1019 -114.9051 4.1480 0.4204 4.8886

Report data Creative Commons License
This HTML file Creative Commons License