GENERAL INFO

Title: 000211630
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126030
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H34N
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: -683.668708729 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.1778 -0.4578 -0.1577 13.1867

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.8458 -96.9604 -101.1815 -0.1520 -0.2828 1.4972

JOB |

Energies

Energy Value Units
SCF Done: -683.668447392 Eh
Zero-point correction 0.476369 Eh
Thermal correction to Energy 0.496682 Eh
Thermal correction to Enthalpy 0.497626 Eh
Thermal correction to Gibbs Free Energy 0.425005 Eh
Sum of electronic and zero-point Energies -683.192078 Eh
Sum of electronic and thermal Energies -683.171766 Eh
Sum of electronic and thermal Enthalpies -683.170821 Eh
Sum of electronic and thermal Free Energies -683.243443 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.4651 0.4254 0.0609 13.4720

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.2589 -96.6004 -101.5487 -0.2916 0.8363 -0.7253

Report data Creative Commons License
This HTML file Creative Commons License