GENERAL INFO

Title: 000231070
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140377
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H24N2O2
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: -920.960243312 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0260 0.4681 -0.5044 1.2354

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.3138 -135.7526 -127.4983 -3.4587 -1.7622 1.1631

JOB |

Energies

Energy Value Units
SCF Done: -920.960186731 Eh
Zero-point correction 0.379980 Eh
Thermal correction to Energy 0.401359 Eh
Thermal correction to Enthalpy 0.402303 Eh
Thermal correction to Gibbs Free Energy 0.328754 Eh
Sum of electronic and zero-point Energies -920.580206 Eh
Sum of electronic and thermal Energies -920.558827 Eh
Sum of electronic and thermal Enthalpies -920.557883 Eh
Sum of electronic and thermal Free Energies -920.631433 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9200 -0.7742 -0.2800 1.2346

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7499 -133.5773 -128.6340 -7.3114 1.6310 2.7389

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