GENERAL INFO

Title: 000205492
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124722
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H25NO2
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: -866.825744907 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8523 4.2632 0.9571 4.7457

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.6115 -121.8475 -123.9774 10.0338 3.5492 -1.2400

JOB |

Energies

Energy Value Units
SCF Done: -866.825724851 Eh
Zero-point correction 0.387033 Eh
Thermal correction to Energy 0.407501 Eh
Thermal correction to Enthalpy 0.408445 Eh
Thermal correction to Gibbs Free Energy 0.335148 Eh
Sum of electronic and zero-point Energies -866.438692 Eh
Sum of electronic and thermal Energies -866.418224 Eh
Sum of electronic and thermal Enthalpies -866.417280 Eh
Sum of electronic and thermal Free Energies -866.490577 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7981 -4.3682 -0.4551 4.7457

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.6546 -122.7518 -123.4055 -10.8914 -3.1565 -0.7274

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