GENERAL INFO

Title: 000045600
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31737
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 24 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: -845.788019320 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9937 -3.0258 0.5243 3.6613

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.9879 -104.2602 -124.7977 7.0650 -14.2945 2.0350

JOB |

Energies

Energy Value Units
SCF Done: -845.788027850 Eh
Zero-point correction 0.377435 Eh
Thermal correction to Energy 0.397926 Eh
Thermal correction to Enthalpy 0.398870 Eh
Thermal correction to Gibbs Free Energy 0.326994 Eh
Sum of electronic and zero-point Energies -845.410592 Eh
Sum of electronic and thermal Energies -845.390102 Eh
Sum of electronic and thermal Enthalpies -845.389157 Eh
Sum of electronic and thermal Free Energies -845.461034 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6179 3.2203 -0.6425 3.6607

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5956 -105.2546 -125.9835 -7.0456 13.3405 3.3715

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