GENERAL INFO

Title: 000231068
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140379
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: -920.963759616 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0839 -1.9154 0.7663 2.3304

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.7009 -123.5996 -132.6035 12.2633 2.7222 -4.7258

JOB |

Energies

Energy Value Units
SCF Done: -920.963767200 Eh
Zero-point correction 0.379361 Eh
Thermal correction to Energy 0.401235 Eh
Thermal correction to Enthalpy 0.402179 Eh
Thermal correction to Gibbs Free Energy 0.324517 Eh
Sum of electronic and zero-point Energies -920.584406 Eh
Sum of electronic and thermal Energies -920.562533 Eh
Sum of electronic and thermal Enthalpies -920.561588 Eh
Sum of electronic and thermal Free Energies -920.639250 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0482 -1.9332 -0.7711 2.3304

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.4699 -123.2440 -132.7235 -12.7456 2.3116 4.8623

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