GENERAL INFO

Title: 000272506
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171207
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H19NO3
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: -938.403367682 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6936 -2.4834 1.4953 6.3891

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3922 -120.4459 -123.0634 10.7833 2.7794 3.1206

JOB |

Energies

Energy Value Units
SCF Done: -938.403373750 Eh
Zero-point correction 0.323311 Eh
Thermal correction to Energy 0.343781 Eh
Thermal correction to Enthalpy 0.344725 Eh
Thermal correction to Gibbs Free Energy 0.270786 Eh
Sum of electronic and zero-point Energies -938.080063 Eh
Sum of electronic and thermal Energies -938.059592 Eh
Sum of electronic and thermal Enthalpies -938.058648 Eh
Sum of electronic and thermal Free Energies -938.132588 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9295 -1.7792 -1.5783 6.3888

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2768 -117.7895 -122.8531 -12.3631 2.8424 -3.9289

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