GENERAL INFO

Title: 000102818
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81752
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 19 N 3 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: -1349.32895669 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1936 3.5610 0.9641 4.8795

Quadrupole moment

XX YY ZZ XY XZ YZ
-212.7644 -163.1936 -164.1988 -33.5374 5.0846 0.3101

JOB |

Energies

Energy Value Units
SCF Done: -1349.32899973 Eh
Zero-point correction 0.358020 Eh
Thermal correction to Energy 0.384112 Eh
Thermal correction to Enthalpy 0.385056 Eh
Thermal correction to Gibbs Free Energy 0.296381 Eh
Sum of electronic and zero-point Energies -1348.970980 Eh
Sum of electronic and thermal Energies -1348.944888 Eh
Sum of electronic and thermal Enthalpies -1348.943944 Eh
Sum of electronic and thermal Free Energies -1349.032619 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3109 3.5181 -0.6863 4.8796

Quadrupole moment

XX YY ZZ XY XZ YZ
-215.7223 -160.8430 -164.1914 31.6278 7.5498 0.0815

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