GENERAL INFO

Title: 000276752
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174523
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H19NO3
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: -900.330488358 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8788 -3.5526 -0.9471 4.1288

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.0285 -116.1668 -121.0230 9.9364 4.1351 4.7656

JOB |

Energies

Energy Value Units
SCF Done: -900.330432733 Eh
Zero-point correction 0.315339 Eh
Thermal correction to Energy 0.334821 Eh
Thermal correction to Enthalpy 0.335766 Eh
Thermal correction to Gibbs Free Energy 0.263911 Eh
Sum of electronic and zero-point Energies -900.015094 Eh
Sum of electronic and thermal Energies -899.995611 Eh
Sum of electronic and thermal Enthalpies -899.994667 Eh
Sum of electronic and thermal Free Energies -900.066521 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8555 3.6803 -0.2440 4.1288

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2409 -115.3556 -122.6227 9.9182 -2.2190 -3.4931

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