GENERAL INFO

Title: 000149180
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84282
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 20 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: -843.304687249 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3404 2.3645 1.2195 3.5434

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8610 -112.7732 -120.5305 -7.7291 1.8241 1.1162

JOB |

Energies

Energy Value Units
SCF Done: -843.304709691 Eh
Zero-point correction 0.332258 Eh
Thermal correction to Energy 0.350121 Eh
Thermal correction to Enthalpy 0.351065 Eh
Thermal correction to Gibbs Free Energy 0.285657 Eh
Sum of electronic and zero-point Energies -842.972452 Eh
Sum of electronic and thermal Energies -842.954588 Eh
Sum of electronic and thermal Enthalpies -842.953644 Eh
Sum of electronic and thermal Free Energies -843.019053 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2997 2.4042 1.2193 3.5433

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3926 -113.4953 -120.2700 -7.1574 0.7719 1.8911

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