GENERAL INFO

Title: 000028884
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22751
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 25 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -942.977522666 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7571 3.3502 0.4373 3.4624

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.7718 -137.9430 -125.6890 -14.0246 3.3228 -7.1192

JOB |

Energies

Energy Value Units
SCF Done: -942.977521934 Eh
Zero-point correction 0.397518 Eh
Thermal correction to Energy 0.419887 Eh
Thermal correction to Enthalpy 0.420831 Eh
Thermal correction to Gibbs Free Energy 0.342981 Eh
Sum of electronic and zero-point Energies -942.580004 Eh
Sum of electronic and thermal Energies -942.557635 Eh
Sum of electronic and thermal Enthalpies -942.556690 Eh
Sum of electronic and thermal Free Energies -942.634541 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5964 -3.3803 -0.4542 3.4624

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.8856 -137.2109 -125.7791 15.3635 -2.7511 -6.9365

Report data Creative Commons License
This HTML file Creative Commons License