GENERAL INFO

Title: 000056852
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36236
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 25 N 3 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: -976.215044576 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3384 0.0733 4.7336 4.7462

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.4290 -125.1021 -131.7885 6.1159 20.9889 -2.1316

JOB |

Energies

Energy Value Units
SCF Done: -976.215032692 Eh
Zero-point correction 0.397030 Eh
Thermal correction to Energy 0.419768 Eh
Thermal correction to Enthalpy 0.420712 Eh
Thermal correction to Gibbs Free Energy 0.341109 Eh
Sum of electronic and zero-point Energies -975.818003 Eh
Sum of electronic and thermal Energies -975.795265 Eh
Sum of electronic and thermal Enthalpies -975.794321 Eh
Sum of electronic and thermal Free Energies -975.873923 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2274 0.1898 -4.7370 4.7463

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.5902 -124.7510 -133.0316 -5.0660 -20.5512 -1.2896

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