GENERAL INFO

Title: 000201973
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121485
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 25 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: -866.855009234 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2210 -3.7075 0.4769 4.3481

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.5141 -113.8862 -125.4551 17.1776 -8.0780 0.9614

JOB |

Energies

Energy Value Units
SCF Done: -866.854979589 Eh
Zero-point correction 0.382828 Eh
Thermal correction to Energy 0.405880 Eh
Thermal correction to Enthalpy 0.406824 Eh
Thermal correction to Gibbs Free Energy 0.327828 Eh
Sum of electronic and zero-point Energies -866.472152 Eh
Sum of electronic and thermal Energies -866.449100 Eh
Sum of electronic and thermal Enthalpies -866.448155 Eh
Sum of electronic and thermal Free Energies -866.527151 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3417 -3.6452 0.3677 4.3481

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.5016 -113.1143 -124.7485 17.2717 -8.0990 -0.0092

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