GENERAL INFO

Title: 000189575
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116947
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 23 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: -903.695806165 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8449 0.4580 -0.9252 1.3341

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.1988 -126.3782 -119.8907 2.1918 3.4652 1.7877

JOB |

Energies

Energy Value Units
SCF Done: -903.695763423 Eh
Zero-point correction 0.367697 Eh
Thermal correction to Energy 0.388692 Eh
Thermal correction to Enthalpy 0.389636 Eh
Thermal correction to Gibbs Free Energy 0.314918 Eh
Sum of electronic and zero-point Energies -903.328067 Eh
Sum of electronic and thermal Energies -903.307071 Eh
Sum of electronic and thermal Enthalpies -903.306127 Eh
Sum of electronic and thermal Free Energies -903.380845 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8570 0.6569 -0.7830 1.3338

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8848 -119.7882 -126.4713 3.9104 0.2985 -1.3627

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