GENERAL INFO

Title: 000266647
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165743
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: -825.183172616 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6102 1.9938 -1.6040 3.6553

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6084 -114.4884 -109.5604 2.0396 -5.1791 -0.4669

JOB |

Energies

Energy Value Units
SCF Done: -825.183136033 Eh
Zero-point correction 0.312408 Eh
Thermal correction to Energy 0.330986 Eh
Thermal correction to Enthalpy 0.331931 Eh
Thermal correction to Gibbs Free Energy 0.262772 Eh
Sum of electronic and zero-point Energies -824.870728 Eh
Sum of electronic and thermal Energies -824.852150 Eh
Sum of electronic and thermal Enthalpies -824.851205 Eh
Sum of electronic and thermal Free Energies -824.920364 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6983 -2.1466 -1.2144 3.6556

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1834 -114.2661 -110.1947 2.6343 3.7670 0.8840

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