GENERAL INFO

Title: 000220269
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133585
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H35NO2
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: -872.849940984 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8931 -0.3321 -2.7842 2.9427

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.1575 -124.9554 -128.2094 -9.1776 -21.7459 -2.2082

JOB |

Energies

Energy Value Units
SCF Done: -872.849883522 Eh
Zero-point correction 0.495018 Eh
Thermal correction to Energy 0.520659 Eh
Thermal correction to Enthalpy 0.521603 Eh
Thermal correction to Gibbs Free Energy 0.434821 Eh
Sum of electronic and zero-point Energies -872.354865 Eh
Sum of electronic and thermal Energies -872.329225 Eh
Sum of electronic and thermal Enthalpies -872.328281 Eh
Sum of electronic and thermal Free Energies -872.415063 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9110 1.0561 -2.5911 2.9427

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.3670 -127.1221 -126.4437 -15.0335 18.8604 3.1376

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