GENERAL INFO

Title: 000004992
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4034
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 23 N 3 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: -899.839179139 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4031 2.9281 -0.4901 3.2837

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6325 -115.7218 -126.3819 -8.0941 -5.0659 4.0954

JOB |

Energies

Energy Value Units
SCF Done: -899.839096946 Eh
Zero-point correction 0.369192 Eh
Thermal correction to Energy 0.389501 Eh
Thermal correction to Enthalpy 0.390445 Eh
Thermal correction to Gibbs Free Energy 0.317840 Eh
Sum of electronic and zero-point Energies -899.469905 Eh
Sum of electronic and thermal Energies -899.449596 Eh
Sum of electronic and thermal Enthalpies -899.448652 Eh
Sum of electronic and thermal Free Energies -899.521257 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9265 3.1271 0.3832 3.2839

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8801 -118.9263 -126.6959 7.1240 -5.0330 -3.4146

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