GENERAL INFO

Title: 000282117
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191523
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: -821.791539556 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8148 -2.1492 -1.0760 2.5378

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5708 -86.1106 -110.5520 8.0658 5.0841 -3.7647

JOB |

Energies

Energy Value Units
SCF Done: -821.791555219 Eh
Zero-point correction 0.259383 Eh
Thermal correction to Energy 0.276988 Eh
Thermal correction to Enthalpy 0.277932 Eh
Thermal correction to Gibbs Free Energy 0.213325 Eh
Sum of electronic and zero-point Energies -821.532172 Eh
Sum of electronic and thermal Energies -821.514568 Eh
Sum of electronic and thermal Enthalpies -821.513623 Eh
Sum of electronic and thermal Free Energies -821.578230 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7560 2.0731 1.2535 2.5378

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.1073 -85.7406 -109.9099 -7.7241 -6.3753 -1.2799

Report data Creative Commons License
This HTML file Creative Commons License