GENERAL INFO

Title: 000046161
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31455
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 26 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: -1149.47008490 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5070 -1.8147 2.1067 2.8263

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.2787 -172.4011 -149.8055 -9.5589 23.5997 11.3472

JOB |

Energies

Energy Value Units
SCF Done: -1149.47011458 Eh
Zero-point correction 0.430288 Eh
Thermal correction to Energy 0.454332 Eh
Thermal correction to Enthalpy 0.455276 Eh
Thermal correction to Gibbs Free Energy 0.373297 Eh
Sum of electronic and zero-point Energies -1149.039826 Eh
Sum of electronic and thermal Energies -1149.015783 Eh
Sum of electronic and thermal Enthalpies -1149.014839 Eh
Sum of electronic and thermal Free Energies -1149.096818 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5875 2.1555 -1.7323 2.8271

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.4343 -175.1388 -146.1653 14.0880 -21.4334 5.8227

Report data Creative Commons License
This HTML file Creative Commons License