GENERAL INFO

Title: 000022894
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16442
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 31 N 1 O 2
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: -1060.70702907 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1883 0.8412 -0.1810 0.8808

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.0286 -145.6857 -146.3400 -4.5353 6.6091 1.9592

JOB |

Energies

Energy Value Units
SCF Done: -1060.70698147 Eh
Zero-point correction 0.480040 Eh
Thermal correction to Energy 0.506465 Eh
Thermal correction to Enthalpy 0.507409 Eh
Thermal correction to Gibbs Free Energy 0.420928 Eh
Sum of electronic and zero-point Energies -1060.226942 Eh
Sum of electronic and thermal Energies -1060.200517 Eh
Sum of electronic and thermal Enthalpies -1060.199573 Eh
Sum of electronic and thermal Free Energies -1060.286053 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0295 0.8515 0.2207 0.8801

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.9465 -147.5743 -146.3352 4.2595 6.0690 -3.5492

Report data Creative Commons License
This HTML file Creative Commons License