GENERAL INFO

Title: 000244314
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152524
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: -861.116328892 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0768 4.9728 -0.3562 5.4008

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1752 -116.7847 -111.2252 -14.5473 -3.7156 -6.7874

JOB |

Energies

Energy Value Units
SCF Done: -861.116297141 Eh
Zero-point correction 0.288463 Eh
Thermal correction to Energy 0.306564 Eh
Thermal correction to Enthalpy 0.307508 Eh
Thermal correction to Gibbs Free Energy 0.241251 Eh
Sum of electronic and zero-point Energies -860.827834 Eh
Sum of electronic and thermal Energies -860.809733 Eh
Sum of electronic and thermal Enthalpies -860.808789 Eh
Sum of electronic and thermal Free Energies -860.875046 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2051 -3.3082 -4.0947 5.4002

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.8989 -124.3244 -111.7473 -8.0894 -5.5709 -7.2383

Report data Creative Commons License
This HTML file Creative Commons License