GENERAL INFO

Title: 000295169
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185672
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: -899.182594190 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2181 0.4330 -0.2905 0.5652

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1355 -109.3074 -116.6182 -8.8818 6.1590 -9.8142

JOB |

Energies

Energy Value Units
SCF Done: -899.182636820 Eh
Zero-point correction 0.293555 Eh
Thermal correction to Energy 0.311657 Eh
Thermal correction to Enthalpy 0.312601 Eh
Thermal correction to Gibbs Free Energy 0.244832 Eh
Sum of electronic and zero-point Energies -898.889082 Eh
Sum of electronic and thermal Energies -898.870980 Eh
Sum of electronic and thermal Enthalpies -898.870036 Eh
Sum of electronic and thermal Free Energies -898.937805 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1969 -0.5298 0.0121 0.5653

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2814 -103.3109 -123.4401 -10.4790 -0.0337 0.0450

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