GENERAL INFO

Title: 000014704
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9137
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 26 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: -999.162803851 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0687 -2.6960 2.0311 4.5619

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.1759 -148.2728 -136.9966 -7.1907 -6.4199 6.7777

JOB |

Energies

Energy Value Units
SCF Done: -999.162672226 Eh
Zero-point correction 0.421846 Eh
Thermal correction to Energy 0.444752 Eh
Thermal correction to Enthalpy 0.445696 Eh
Thermal correction to Gibbs Free Energy 0.368900 Eh
Sum of electronic and zero-point Energies -998.740826 Eh
Sum of electronic and thermal Energies -998.717920 Eh
Sum of electronic and thermal Enthalpies -998.716976 Eh
Sum of electronic and thermal Free Energies -998.793773 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9708 -2.4991 -2.3947 4.5613

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.5083 -145.7532 -139.2281 8.2831 -5.2478 -8.0123

Report data Creative Commons License
This HTML file Creative Commons License