GENERAL INFO

Title: 000055231
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37251
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 30 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: -1039.65843118 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7171 2.8679 0.9809 4.0706

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.7331 -149.8034 -144.4203 4.5247 4.7063 -5.0723

JOB |

Energies

Energy Value Units
SCF Done: -1039.65836119 Eh
Zero-point correction 0.468787 Eh
Thermal correction to Energy 0.495469 Eh
Thermal correction to Enthalpy 0.496413 Eh
Thermal correction to Gibbs Free Energy 0.408324 Eh
Sum of electronic and zero-point Energies -1039.189574 Eh
Sum of electronic and thermal Energies -1039.162892 Eh
Sum of electronic and thermal Enthalpies -1039.161948 Eh
Sum of electronic and thermal Free Energies -1039.250037 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1354 3.2995 -1.0610 4.0710

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.5861 -150.9402 -144.5390 -3.7202 3.7361 5.5248

Report data Creative Commons License
This HTML file Creative Commons License