GENERAL INFO

Title: 000272811
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170950
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H17NO3
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: -899.208440704 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3537 -0.1967 -0.8042 1.5868

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6519 -126.8132 -119.2426 -0.5598 -1.1242 12.4707

JOB |

Energies

Energy Value Units
SCF Done: -899.208453627 Eh
Zero-point correction 0.298570 Eh
Thermal correction to Energy 0.315831 Eh
Thermal correction to Enthalpy 0.316775 Eh
Thermal correction to Gibbs Free Energy 0.251358 Eh
Sum of electronic and zero-point Energies -898.909884 Eh
Sum of electronic and thermal Energies -898.892623 Eh
Sum of electronic and thermal Enthalpies -898.891679 Eh
Sum of electronic and thermal Free Energies -898.957096 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3466 -0.7058 -0.4535 1.5865

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.3884 -110.3391 -135.6771 -0.9332 -2.1277 3.0303

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