GENERAL INFO

Title: 000206104
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124316
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: -825.240251673 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1151 -0.5725 0.5505 3.2148

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.5015 -110.6161 -110.4449 -3.0938 3.9667 3.6767

JOB |

Energies

Energy Value Units
SCF Done: -825.240224036 Eh
Zero-point correction 0.309592 Eh
Thermal correction to Energy 0.329254 Eh
Thermal correction to Enthalpy 0.330198 Eh
Thermal correction to Gibbs Free Energy 0.257947 Eh
Sum of electronic and zero-point Energies -824.930632 Eh
Sum of electronic and thermal Energies -824.910970 Eh
Sum of electronic and thermal Enthalpies -824.910026 Eh
Sum of electronic and thermal Free Energies -824.982277 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1236 -0.5802 0.4956 3.2154

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.4212 -111.4454 -109.4634 -3.6720 3.3782 3.4372

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