GENERAL INFO

Title: 000057807
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35734
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 22 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: -806.518437537 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2165 -3.4932 -0.4674 4.7715

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.0082 -121.7701 -114.8466 -5.7571 -0.2043 -1.8839

JOB |

Energies

Energy Value Units
SCF Done: -806.518420922 Eh
Zero-point correction 0.349270 Eh
Thermal correction to Energy 0.367452 Eh
Thermal correction to Enthalpy 0.368396 Eh
Thermal correction to Gibbs Free Energy 0.301542 Eh
Sum of electronic and zero-point Energies -806.169151 Eh
Sum of electronic and thermal Energies -806.150969 Eh
Sum of electronic and thermal Enthalpies -806.150025 Eh
Sum of electronic and thermal Free Energies -806.216879 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1446 3.5444 0.5630 4.7716

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.3920 -122.1243 -114.9888 6.5260 0.5676 -2.1450

Report data Creative Commons License
This HTML file Creative Commons License