GENERAL INFO

Title: 000018264
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15664
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 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: -1095.37684995 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9521 1.0087 0.5514 1.4927

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.6503 -149.5946 -139.6573 -6.2633 0.1229 1.1941

JOB |

Energies

Energy Value Units
SCF Done: -1095.37676406 Eh
Zero-point correction 0.432425 Eh
Thermal correction to Energy 0.458849 Eh
Thermal correction to Enthalpy 0.459793 Eh
Thermal correction to Gibbs Free Energy 0.370292 Eh
Sum of electronic and zero-point Energies -1094.944339 Eh
Sum of electronic and thermal Energies -1094.917915 Eh
Sum of electronic and thermal Enthalpies -1094.916971 Eh
Sum of electronic and thermal Free Energies -1095.006472 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0511 0.8173 -0.6730 1.4919

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.2800 -150.3200 -139.5101 4.6500 -0.4552 0.8328

Report data Creative Commons License
This HTML file Creative Commons License