GENERAL INFO

Title: 000084744
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54759
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 18 N 2 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: -1179.89946805 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8277 0.4583 3.9924 4.1029

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.0243 -148.6562 -126.2432 -12.4381 12.2912 -2.4926

JOB |

Energies

Energy Value Units
SCF Done: -1179.89947056 Eh
Zero-point correction 0.326606 Eh
Thermal correction to Energy 0.348048 Eh
Thermal correction to Enthalpy 0.348992 Eh
Thermal correction to Gibbs Free Energy 0.274588 Eh
Sum of electronic and zero-point Energies -1179.572865 Eh
Sum of electronic and thermal Energies -1179.551422 Eh
Sum of electronic and thermal Enthalpies -1179.550478 Eh
Sum of electronic and thermal Free Energies -1179.624882 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7549 -0.3910 4.0138 4.1028

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.8323 -147.5963 -125.6691 -12.3449 -10.6872 3.2995

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