GENERAL INFO

Title: 000231933
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139601
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H17NO3
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: -861.110390269 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9233 -3.0222 6.9614 9.0462

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0147 -108.6711 -138.1855 -8.6125 1.7146 8.0264

JOB |

Energies

Energy Value Units
SCF Done: -861.110426530 Eh
Zero-point correction 0.288858 Eh
Thermal correction to Energy 0.306557 Eh
Thermal correction to Enthalpy 0.307501 Eh
Thermal correction to Gibbs Free Energy 0.242703 Eh
Sum of electronic and zero-point Energies -860.821569 Eh
Sum of electronic and thermal Energies -860.803870 Eh
Sum of electronic and thermal Enthalpies -860.802925 Eh
Sum of electronic and thermal Free Energies -860.867723 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0195 -5.6516 0.7906 9.0465

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8418 -133.3023 -108.7427 13.1869 -1.6226 1.8430

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