GENERAL INFO

Title: 000288726
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183917
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: -821.901594465 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9860 0.7279 0.0412 4.0521

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1776 -115.4021 -105.1750 -14.4106 -0.3742 -0.3337

JOB |

Energies

Energy Value Units
SCF Done: -821.901584931 Eh
Zero-point correction 0.264972 Eh
Thermal correction to Energy 0.280264 Eh
Thermal correction to Enthalpy 0.281208 Eh
Thermal correction to Gibbs Free Energy 0.221973 Eh
Sum of electronic and zero-point Energies -821.636613 Eh
Sum of electronic and thermal Energies -821.621321 Eh
Sum of electronic and thermal Enthalpies -821.620377 Eh
Sum of electronic and thermal Free Energies -821.679612 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9826 0.7473 0.0008 4.0521

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.2980 -115.5184 -105.1642 14.0816 -0.0898 0.0206

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