GENERAL INFO

Title: 000223786
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131555
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H17NO5
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: -1163.63144794 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0300 4.8584 -0.3385 4.8702

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.3244 -146.6824 -139.2013 5.7221 -6.3476 17.5113

JOB |

Energies

Energy Value Units
SCF Done: -1163.63146350 Eh
Zero-point correction 0.321225 Eh
Thermal correction to Energy 0.343758 Eh
Thermal correction to Enthalpy 0.344703 Eh
Thermal correction to Gibbs Free Energy 0.267249 Eh
Sum of electronic and zero-point Energies -1163.310239 Eh
Sum of electronic and thermal Energies -1163.287705 Eh
Sum of electronic and thermal Enthalpies -1163.286761 Eh
Sum of electronic and thermal Free Energies -1163.364215 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6300 -4.8145 0.3848 4.8708

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.9651 -143.7808 -136.4248 -11.3556 10.5865 14.8784

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