GENERAL INFO

Title: 000019074
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13109
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 18 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: -804.207463063 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2408 -3.7716 0.8390 4.4665

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.1748 -107.8198 -118.4674 19.3634 -4.4566 2.7343

JOB |

Energies

Energy Value Units
SCF Done: -804.207457781 Eh
Zero-point correction 0.302285 Eh
Thermal correction to Energy 0.320392 Eh
Thermal correction to Enthalpy 0.321336 Eh
Thermal correction to Gibbs Free Energy 0.256104 Eh
Sum of electronic and zero-point Energies -803.905172 Eh
Sum of electronic and thermal Energies -803.887066 Eh
Sum of electronic and thermal Enthalpies -803.886121 Eh
Sum of electronic and thermal Free Energies -803.951354 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1751 3.8028 0.8703 4.4665

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2930 -108.3552 -118.5250 18.4389 4.5756 -2.7389

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