GENERAL INFO

Title: 000218954
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129232
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H19NO2
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: -825.170422893 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4429 0.1993 2.3171 2.3674

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2585 -106.7527 -109.2927 -3.2776 -13.0874 4.2775

JOB |

Energies

Energy Value Units
SCF Done: -825.170374953 Eh
Zero-point correction 0.313436 Eh
Thermal correction to Energy 0.331742 Eh
Thermal correction to Enthalpy 0.332686 Eh
Thermal correction to Gibbs Free Energy 0.264856 Eh
Sum of electronic and zero-point Energies -824.856939 Eh
Sum of electronic and thermal Energies -824.838633 Eh
Sum of electronic and thermal Enthalpies -824.837689 Eh
Sum of electronic and thermal Free Energies -824.905519 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4514 -0.3287 2.3005 2.3673

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.1565 -106.4217 -109.7662 -3.9612 12.8005 -3.7383

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