GENERAL INFO

Title: 000264513
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162781
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H18N2O2
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: -879.300264561 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7496 -0.2996 2.9194 3.4167

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.5277 -102.0457 -118.1818 -0.6862 13.4558 6.9205

JOB |

Energies

Energy Value Units
SCF Done: -879.300317953 Eh
Zero-point correction 0.306615 Eh
Thermal correction to Energy 0.326189 Eh
Thermal correction to Enthalpy 0.327133 Eh
Thermal correction to Gibbs Free Energy 0.256890 Eh
Sum of electronic and zero-point Energies -878.993703 Eh
Sum of electronic and thermal Energies -878.974129 Eh
Sum of electronic and thermal Enthalpies -878.973185 Eh
Sum of electronic and thermal Free Energies -879.043428 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7488 0.3736 1.9948 3.4169

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.0336 -97.9222 -115.2385 -1.0427 13.6089 -2.4346

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