GENERAL INFO

Title: 000092326
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60100
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 20 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: -843.419645944 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4800 3.3820 -2.7636 4.3939

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.2911 -109.2499 -118.8113 1.0944 5.6218 -2.4211

JOB |

Energies

Energy Value Units
SCF Done: -843.419638646 Eh
Zero-point correction 0.331418 Eh
Thermal correction to Energy 0.350363 Eh
Thermal correction to Enthalpy 0.351307 Eh
Thermal correction to Gibbs Free Energy 0.282881 Eh
Sum of electronic and zero-point Energies -843.088221 Eh
Sum of electronic and thermal Energies -843.069276 Eh
Sum of electronic and thermal Enthalpies -843.068331 Eh
Sum of electronic and thermal Free Energies -843.136758 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5610 -3.1845 -2.9751 4.3940

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.7117 -110.1115 -118.2205 1.4355 -5.9430 2.6662

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