GENERAL INFO

Title: 000208038
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122357
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: -900.405453855 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3861 -4.0077 -2.3223 6.3790

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.4129 -124.2912 -110.9257 -9.9455 4.2111 1.8892

JOB |

Energies

Energy Value Units
SCF Done: -900.405529869 Eh
Zero-point correction 0.321415 Eh
Thermal correction to Energy 0.338902 Eh
Thermal correction to Enthalpy 0.339846 Eh
Thermal correction to Gibbs Free Energy 0.275101 Eh
Sum of electronic and zero-point Energies -900.084115 Eh
Sum of electronic and thermal Energies -900.066628 Eh
Sum of electronic and thermal Enthalpies -900.065683 Eh
Sum of electronic and thermal Free Energies -900.130429 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7754 3.5301 -2.3293 6.3790

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.5274 -123.7111 -111.8115 -9.0049 -4.7560 -0.5624

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