GENERAL INFO

Title: 000201409
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119563
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 19 N 1 O 3
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: -900.326908970 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5552 -0.0980 0.7258 3.6298

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2806 -121.1851 -110.1181 9.4532 19.8707 -5.9830

JOB |

Energies

Energy Value Units
SCF Done: -900.326769372 Eh
Zero-point correction 0.317374 Eh
Thermal correction to Energy 0.336820 Eh
Thermal correction to Enthalpy 0.337764 Eh
Thermal correction to Gibbs Free Energy 0.267685 Eh
Sum of electronic and zero-point Energies -900.009395 Eh
Sum of electronic and thermal Energies -899.989949 Eh
Sum of electronic and thermal Enthalpies -899.989005 Eh
Sum of electronic and thermal Free Energies -900.059085 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4467 0.1141 1.1346 3.6304

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0907 -120.9251 -114.8554 8.3503 -17.8538 7.2365

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