GENERAL INFO

Title: 000129213
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67352
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 22 N 2 O 8
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: -1370.62026047 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7062 -2.8606 2.5033 4.1666

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.6523 -138.2278 -157.0282 0.7691 2.7846 4.9933

JOB |

Energies

Energy Value Units
SCF Done: -1370.62017509 Eh
Zero-point correction 0.379442 Eh
Thermal correction to Energy 0.407650 Eh
Thermal correction to Enthalpy 0.408595 Eh
Thermal correction to Gibbs Free Energy 0.312966 Eh
Sum of electronic and zero-point Energies -1370.240733 Eh
Sum of electronic and thermal Energies -1370.212525 Eh
Sum of electronic and thermal Enthalpies -1370.211581 Eh
Sum of electronic and thermal Free Energies -1370.307209 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8470 -2.9925 2.7731 4.1669

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.3139 -138.2054 -158.3658 -1.3369 1.3929 4.9420

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