GENERAL INFO

Title: 000200288
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120255
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 23 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: -714.379070605 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3909 1.5335 -0.6902 2.9231

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9670 -100.6828 -103.4091 3.9790 -2.0889 -3.8737

JOB |

Energies

Energy Value Units
SCF Done: -714.379062163 Eh
Zero-point correction 0.347773 Eh
Thermal correction to Energy 0.365434 Eh
Thermal correction to Enthalpy 0.366378 Eh
Thermal correction to Gibbs Free Energy 0.303003 Eh
Sum of electronic and zero-point Energies -714.031289 Eh
Sum of electronic and thermal Energies -714.013628 Eh
Sum of electronic and thermal Enthalpies -714.012684 Eh
Sum of electronic and thermal Free Energies -714.076059 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2707 1.7623 0.5338 2.9235

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7165 -100.7547 -104.2776 -5.0985 -1.8870 3.2769

Report data Creative Commons License
This HTML file Creative Commons License