GENERAL INFO

Title: 000148474
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80275
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 33 N 1 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: -986.726497117 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4849 -1.5079 3.0377 4.2043

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.9333 -139.6428 -149.2455 -10.6955 25.6352 -0.3564

JOB |

Energies

Energy Value Units
SCF Done: -986.726484050 Eh
Zero-point correction 0.494107 Eh
Thermal correction to Energy 0.522128 Eh
Thermal correction to Enthalpy 0.523072 Eh
Thermal correction to Gibbs Free Energy 0.433257 Eh
Sum of electronic and zero-point Energies -986.232377 Eh
Sum of electronic and thermal Energies -986.204356 Eh
Sum of electronic and thermal Enthalpies -986.203412 Eh
Sum of electronic and thermal Free Energies -986.293227 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5312 0.7209 3.2790 4.2046

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.5569 -140.4479 -147.5815 -4.1384 -27.2053 2.5216

Report data Creative Commons License
This HTML file Creative Commons License