GENERAL INFO

Title: 000090119
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57627
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 28 N 2 O 1
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: -848.141716101 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1928 -1.5084 -1.1483 1.9056

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.6122 -131.1545 -121.0934 0.0651 -0.0095 -0.0613

JOB |

Energies

Energy Value Units
SCF Done: -848.141662996 Eh
Zero-point correction 0.421429 Eh
Thermal correction to Energy 0.442521 Eh
Thermal correction to Enthalpy 0.443465 Eh
Thermal correction to Gibbs Free Energy 0.369307 Eh
Sum of electronic and zero-point Energies -847.720234 Eh
Sum of electronic and thermal Energies -847.699142 Eh
Sum of electronic and thermal Enthalpies -847.698198 Eh
Sum of electronic and thermal Free Energies -847.772356 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8004 1.1192 -1.3177 1.9051

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6136 -126.8134 -121.2072 -8.1813 1.1112 0.7628

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