GENERAL INFO

Title: 000219713
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128680
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H17NO2
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: -785.950594042 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1618 -4.8725 -0.2573 7.1029

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.0126 -110.5407 -107.7409 -9.1219 -4.8916 -2.2336

JOB |

Energies

Energy Value Units
SCF Done: -785.950592443 Eh
Zero-point correction 0.284240 Eh
Thermal correction to Energy 0.301395 Eh
Thermal correction to Enthalpy 0.302339 Eh
Thermal correction to Gibbs Free Energy 0.236824 Eh
Sum of electronic and zero-point Energies -785.666353 Eh
Sum of electronic and thermal Energies -785.649198 Eh
Sum of electronic and thermal Enthalpies -785.648253 Eh
Sum of electronic and thermal Free Energies -785.713769 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1045 -4.9316 0.2755 7.1030

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7991 -111.7260 -107.2763 -10.1265 -3.6897 -1.3833

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