GENERAL INFO

Title: 000059415
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37716
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 23 N 3 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: -823.694853633 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6558 4.2467 -1.2492 4.4749

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1169 -121.1345 -115.1231 -5.5975 2.7875 -1.2726

JOB |

Energies

Energy Value Units
SCF Done: -823.694756953 Eh
Zero-point correction 0.356090 Eh
Thermal correction to Energy 0.376354 Eh
Thermal correction to Enthalpy 0.377299 Eh
Thermal correction to Gibbs Free Energy 0.302257 Eh
Sum of electronic and zero-point Energies -823.338667 Eh
Sum of electronic and thermal Energies -823.318403 Eh
Sum of electronic and thermal Enthalpies -823.317458 Eh
Sum of electronic and thermal Free Energies -823.392499 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7125 4.2767 -1.1068 4.4747

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4747 -117.8704 -117.9247 7.2092 -1.1972 3.3195

Report data Creative Commons License
This HTML file Creative Commons License