GENERAL INFO

Title: 000043288
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29461
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 28 N 2 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: -1074.57499010 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7634 0.6116 -0.7358 2.0063

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.2706 -137.4373 -145.1310 25.8302 17.9912 1.7285

JOB |

Energies

Energy Value Units
SCF Done: -1074.57499328 Eh
Zero-point correction 0.438564 Eh
Thermal correction to Energy 0.465084 Eh
Thermal correction to Enthalpy 0.466028 Eh
Thermal correction to Gibbs Free Energy 0.374970 Eh
Sum of electronic and zero-point Energies -1074.136430 Eh
Sum of electronic and thermal Energies -1074.109909 Eh
Sum of electronic and thermal Enthalpies -1074.108965 Eh
Sum of electronic and thermal Free Energies -1074.200024 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7723 0.5931 0.7297 2.0063

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.0643 -138.0627 -145.0675 -26.0235 17.9523 -1.6435

Report data Creative Commons License
This HTML file Creative Commons License