GENERAL INFO

Title: 000102235
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82161
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 23 N 1 O 2
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: -865.661768197 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2675 -0.8874 -0.7995 1.7416

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.1077 -115.8939 -121.6206 -3.3758 -1.5943 -4.4051

JOB |

Energies

Energy Value Units
SCF Done: -865.661660336 Eh
Zero-point correction 0.365468 Eh
Thermal correction to Energy 0.383875 Eh
Thermal correction to Enthalpy 0.384819 Eh
Thermal correction to Gibbs Free Energy 0.316029 Eh
Sum of electronic and zero-point Energies -865.296192 Eh
Sum of electronic and thermal Energies -865.277785 Eh
Sum of electronic and thermal Enthalpies -865.276841 Eh
Sum of electronic and thermal Free Energies -865.345631 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2695 1.0253 -0.6093 1.7419

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.4853 -117.6199 -119.6049 -3.6904 0.8753 5.0637

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