GENERAL INFO

Title: 000047000
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30674
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: -866.853759026 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3241 1.2418 -1.0738 2.1091

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4910 -119.8612 -118.7295 10.9212 1.0490 1.5065

JOB |

Energies

Energy Value Units
SCF Done: -866.853776102 Eh
Zero-point correction 0.388130 Eh
Thermal correction to Energy 0.408159 Eh
Thermal correction to Enthalpy 0.409103 Eh
Thermal correction to Gibbs Free Energy 0.336203 Eh
Sum of electronic and zero-point Energies -866.465647 Eh
Sum of electronic and thermal Energies -866.445617 Eh
Sum of electronic and thermal Enthalpies -866.444673 Eh
Sum of electronic and thermal Free Energies -866.517573 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3530 1.3154 -0.9416 2.1089

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.9699 -120.0568 -118.5787 11.1228 1.2532 1.0221

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