GENERAL INFO

Title: 000045768
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31654
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 28 N 1 O 2
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -830.333875633 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
15.5910 3.6561 1.6706 16.1008

Quadrupole moment

XX YY ZZ XY XZ YZ
-12.5210 -101.9410 -105.1901 -0.6441 -6.7949 3.4913

JOB |

Energies

Energy Value Units
SCF Done: -830.333816774 Eh
Zero-point correction 0.415524 Eh
Thermal correction to Energy 0.437459 Eh
Thermal correction to Enthalpy 0.438403 Eh
Thermal correction to Gibbs Free Energy 0.362361 Eh
Sum of electronic and zero-point Energies -829.918293 Eh
Sum of electronic and thermal Energies -829.896358 Eh
Sum of electronic and thermal Enthalpies -829.895414 Eh
Sum of electronic and thermal Free Energies -829.971456 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.8967 -3.6236 0.1898 15.3323

Quadrupole moment

XX YY ZZ XY XZ YZ
-16.7647 -100.3502 -107.5706 -6.0274 0.1671 0.2552

Report data Creative Commons License
This HTML file Creative Commons License