GENERAL INFO

Title: 000047301
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30384
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 19 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: -825.239408390 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9232 1.0229 0.1774 4.0583

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.7234 -110.5293 -111.8945 -4.1670 -0.7810 -0.1282

JOB |

Energies

Energy Value Units
SCF Done: -825.239587107 Eh
Zero-point correction 0.319392 Eh
Thermal correction to Energy 0.334281 Eh
Thermal correction to Enthalpy 0.335225 Eh
Thermal correction to Gibbs Free Energy 0.277039 Eh
Sum of electronic and zero-point Energies -824.920195 Eh
Sum of electronic and thermal Energies -824.905306 Eh
Sum of electronic and thermal Enthalpies -824.904362 Eh
Sum of electronic and thermal Free Energies -824.962548 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9110 1.0816 -0.0227 4.0579

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.6617 -110.4932 -111.8102 4.0438 0.0598 0.3391

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