GENERAL INFO

Title: 000016749
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109431
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 31 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: -1097.78728436 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1823 1.0385 -1.0412 2.6315

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.8879 -143.9896 -149.0372 -6.0622 -9.4652 1.7231

JOB |

Energies

Energy Value Units
SCF Done: -1097.78724770 Eh
Zero-point correction 0.482677 Eh
Thermal correction to Energy 0.508016 Eh
Thermal correction to Enthalpy 0.508960 Eh
Thermal correction to Gibbs Free Energy 0.423408 Eh
Sum of electronic and zero-point Energies -1097.304571 Eh
Sum of electronic and thermal Energies -1097.279232 Eh
Sum of electronic and thermal Enthalpies -1097.278287 Eh
Sum of electronic and thermal Free Energies -1097.363839 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2293 1.0402 -0.9355 2.6319

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.3550 -144.5087 -148.5851 -4.8315 -10.4934 1.8931

Report data Creative Commons License
This HTML file Creative Commons License