GENERAL INFO

Title: 000271568
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171945
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H21NO2
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: -826.355528430 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2809 0.7275 -0.6632 1.6155

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.7484 -103.4137 -115.5317 1.2227 -1.0362 0.1711

JOB |

Energies

Energy Value Units
SCF Done: -826.355519269 Eh
Zero-point correction 0.334176 Eh
Thermal correction to Energy 0.353302 Eh
Thermal correction to Enthalpy 0.354246 Eh
Thermal correction to Gibbs Free Energy 0.284866 Eh
Sum of electronic and zero-point Energies -826.021343 Eh
Sum of electronic and thermal Energies -826.002217 Eh
Sum of electronic and thermal Enthalpies -826.001273 Eh
Sum of electronic and thermal Free Energies -826.070653 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2872 0.7094 0.6707 1.6156

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2050 -103.3483 -115.4963 -1.5692 -1.2358 -0.1941

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