GENERAL INFO

Title: 000184819
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112116
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: -1095.38922076 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2257 2.9388 -2.8715 4.2877

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.6831 -143.8406 -153.3810 -7.1628 -0.1522 1.9579

JOB |

Energies

Energy Value Units
SCF Done: -1095.38913503 Eh
Zero-point correction 0.435261 Eh
Thermal correction to Energy 0.459873 Eh
Thermal correction to Enthalpy 0.460818 Eh
Thermal correction to Gibbs Free Energy 0.378621 Eh
Sum of electronic and zero-point Energies -1094.953874 Eh
Sum of electronic and thermal Energies -1094.929262 Eh
Sum of electronic and thermal Enthalpies -1094.928317 Eh
Sum of electronic and thermal Free Energies -1095.010514 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3382 3.4586 -2.1519 4.2875

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.6351 -152.0969 -152.4625 -0.6216 -3.3015 1.8799

Report data Creative Commons License
This HTML file Creative Commons License