GENERAL INFO

Title: 000046993
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30703
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 30 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: -849.325923821 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2680 -1.6637 0.1754 1.6942

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.4800 -127.3924 -120.7742 2.2449 -0.6505 1.9954

JOB |

Energies

Energy Value Units
SCF Done: -849.325917836 Eh
Zero-point correction 0.448294 Eh
Thermal correction to Energy 0.466881 Eh
Thermal correction to Enthalpy 0.467825 Eh
Thermal correction to Gibbs Free Energy 0.401885 Eh
Sum of electronic and zero-point Energies -848.877624 Eh
Sum of electronic and thermal Energies -848.859037 Eh
Sum of electronic and thermal Enthalpies -848.858092 Eh
Sum of electronic and thermal Free Energies -848.924033 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2830 1.6694 0.0589 1.6943

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.5063 -127.8672 -120.3286 -2.1316 0.3172 0.8999

Report data Creative Commons License
This HTML file Creative Commons License