GENERAL INFO

Title: 000209250
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123014
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 29 N 3 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: -1054.73700340 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0061 -0.0844 1.0178 1.4336

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.1351 -136.7707 -148.2479 22.5395 2.6960 -3.7283

JOB |

Energies

Energy Value Units
SCF Done: -1054.73701328 Eh
Zero-point correction 0.457561 Eh
Thermal correction to Energy 0.480819 Eh
Thermal correction to Enthalpy 0.481763 Eh
Thermal correction to Gibbs Free Energy 0.400999 Eh
Sum of electronic and zero-point Energies -1054.279452 Eh
Sum of electronic and thermal Energies -1054.256195 Eh
Sum of electronic and thermal Enthalpies -1054.255250 Eh
Sum of electronic and thermal Free Energies -1054.336014 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9888 -0.1571 1.0256 1.4333

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.6623 -140.5299 -149.5366 22.8412 6.1796 -3.0707

Report data Creative Commons License
This HTML file Creative Commons License