GENERAL INFO

Title: 000181148
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106335
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 22 N 2 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: -882.632382814 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4198 1.6317 0.3446 2.9388

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.7458 -118.3830 -125.4249 -2.2724 2.7896 1.3617

JOB |

Energies

Energy Value Units
SCF Done: -882.632379275 Eh
Zero-point correction 0.361483 Eh
Thermal correction to Energy 0.380421 Eh
Thermal correction to Enthalpy 0.381365 Eh
Thermal correction to Gibbs Free Energy 0.315548 Eh
Sum of electronic and zero-point Energies -882.270896 Eh
Sum of electronic and thermal Energies -882.251958 Eh
Sum of electronic and thermal Enthalpies -882.251014 Eh
Sum of electronic and thermal Free Energies -882.316832 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3931 -1.6684 0.3553 2.9388

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.1183 -118.3874 -125.4120 -2.6307 -2.8282 -1.3209

Report data Creative Commons License
This HTML file Creative Commons License