GENERAL INFO

Title: 000037838
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25271
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 27 N 1 O 3
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: -1019.30211256 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2203 0.8672 1.4902 3.6528

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.4164 -130.0474 -141.2151 -5.2119 0.7304 2.1342

JOB |

Energies

Energy Value Units
SCF Done: -1019.30203622 Eh
Zero-point correction 0.426053 Eh
Thermal correction to Energy 0.448670 Eh
Thermal correction to Enthalpy 0.449614 Eh
Thermal correction to Gibbs Free Energy 0.371916 Eh
Sum of electronic and zero-point Energies -1018.875983 Eh
Sum of electronic and thermal Energies -1018.853366 Eh
Sum of electronic and thermal Enthalpies -1018.852422 Eh
Sum of electronic and thermal Free Energies -1018.930120 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3816 -0.2421 -1.3617 3.6535

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.0219 -132.1629 -141.5068 4.6017 -1.1897 0.7546

Report data Creative Commons License
This HTML file Creative Commons License