GENERAL INFO

Title: 000233231
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135548
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H25NO
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: -791.673992661 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3325 -1.0905 4.9785 5.6050

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6037 -115.7873 -120.1882 2.5602 1.1741 0.6010

JOB |

Energies

Energy Value Units
SCF Done: -791.673997239 Eh
Zero-point correction 0.378207 Eh
Thermal correction to Energy 0.400077 Eh
Thermal correction to Enthalpy 0.401021 Eh
Thermal correction to Gibbs Free Energy 0.325358 Eh
Sum of electronic and zero-point Energies -791.295790 Eh
Sum of electronic and thermal Energies -791.273920 Eh
Sum of electronic and thermal Enthalpies -791.272976 Eh
Sum of electronic and thermal Free Energies -791.348639 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0985 2.5292 -5.0006 5.6047

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.9907 -110.2514 -120.9149 -0.2719 -0.0025 1.2853

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