GENERAL INFO

Title: 000087343
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56972
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 19 N 1 O 6
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: -1239.94909657 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.4239 -0.0255 1.9988 8.6579

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.6646 -126.1655 -154.5652 -15.1111 6.0590 -0.4621

JOB |

Energies

Energy Value Units
SCF Done: -1239.94911420 Eh
Zero-point correction 0.347110 Eh
Thermal correction to Energy 0.371221 Eh
Thermal correction to Enthalpy 0.372165 Eh
Thermal correction to Gibbs Free Energy 0.291093 Eh
Sum of electronic and zero-point Energies -1239.602004 Eh
Sum of electronic and thermal Energies -1239.577893 Eh
Sum of electronic and thermal Enthalpies -1239.576949 Eh
Sum of electronic and thermal Free Energies -1239.658022 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.4722 0.0496 1.7842 8.6582

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.9264 -126.1564 -154.7682 -14.6486 5.4300 -1.8539

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