GENERAL INFO

Title: 000291171
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182068
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H19NO4
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: -1013.60069994 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1595 -1.5182 0.0001 2.6397

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.6410 -130.3797 -122.9589 15.2325 0.0003 0.0027

JOB |

Energies

Energy Value Units
SCF Done: -1013.60069381 Eh
Zero-point correction 0.325467 Eh
Thermal correction to Energy 0.347303 Eh
Thermal correction to Enthalpy 0.348247 Eh
Thermal correction to Gibbs Free Energy 0.272631 Eh
Sum of electronic and zero-point Energies -1013.275227 Eh
Sum of electronic and thermal Energies -1013.253391 Eh
Sum of electronic and thermal Enthalpies -1013.252447 Eh
Sum of electronic and thermal Free Energies -1013.328062 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1941 1.4676 -0.0001 2.6397

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1471 -131.1087 -122.9594 -14.4760 0.0010 0.0018

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