GENERAL INFO

Title: 000022889
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16431
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: -825.217971351 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0201 1.9375 0.0782 1.9392

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7153 -108.8185 -110.6934 -5.2684 4.5882 0.3811

JOB |

Energies

Energy Value Units
SCF Done: -825.217950870 Eh
Zero-point correction 0.313892 Eh
Thermal correction to Energy 0.331986 Eh
Thermal correction to Enthalpy 0.332931 Eh
Thermal correction to Gibbs Free Energy 0.266446 Eh
Sum of electronic and zero-point Energies -824.904059 Eh
Sum of electronic and thermal Energies -824.885964 Eh
Sum of electronic and thermal Enthalpies -824.885020 Eh
Sum of electronic and thermal Free Energies -824.951504 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1633 -1.9266 -0.1507 1.9394

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3033 -109.7279 -111.3134 4.6122 -3.8315 1.1003

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