GENERAL INFO

Title: 000257098
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162067
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H15NO3
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: -821.832163922 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1671 -1.1427 -1.2713 4.5040

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.0264 -106.6011 -120.9577 -7.9370 4.6517 6.9420

JOB |

Energies

Energy Value Units
SCF Done: -821.832157052 Eh
Zero-point correction 0.256791 Eh
Thermal correction to Energy 0.275771 Eh
Thermal correction to Enthalpy 0.276715 Eh
Thermal correction to Gibbs Free Energy 0.207637 Eh
Sum of electronic and zero-point Energies -821.575366 Eh
Sum of electronic and thermal Energies -821.556387 Eh
Sum of electronic and thermal Enthalpies -821.555442 Eh
Sum of electronic and thermal Free Energies -821.624520 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1277 -1.5797 0.8714 4.5048

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.2083 -117.0465 -108.8387 4.7173 6.2187 -10.0877

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