GENERAL INFO

Title: 000038482
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24882
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: -866.843690895 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6317 0.8842 -1.1166 1.5582

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.7289 -117.9057 -122.2552 -7.7133 -3.4871 0.3526

JOB |

Energies

Energy Value Units
SCF Done: -866.843653015 Eh
Zero-point correction 0.387602 Eh
Thermal correction to Energy 0.408038 Eh
Thermal correction to Enthalpy 0.408982 Eh
Thermal correction to Gibbs Free Energy 0.335477 Eh
Sum of electronic and zero-point Energies -866.456051 Eh
Sum of electronic and thermal Energies -866.435615 Eh
Sum of electronic and thermal Enthalpies -866.434671 Eh
Sum of electronic and thermal Free Energies -866.508176 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6339 0.7696 -1.1978 1.5585

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.9333 -117.5582 -122.2280 -7.9883 -2.9532 0.0201

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