GENERAL INFO

Title: 000194389
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115479
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 20 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: -1369.45646914 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3808 1.7769 -2.0972 5.1717

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.5846 -142.7350 -164.6187 5.4172 -12.2003 -2.4266

JOB |

Energies

Energy Value Units
SCF Done: -1369.45650479 Eh
Zero-point correction 0.360419 Eh
Thermal correction to Energy 0.386527 Eh
Thermal correction to Enthalpy 0.387471 Eh
Thermal correction to Gibbs Free Energy 0.302541 Eh
Sum of electronic and zero-point Energies -1369.096086 Eh
Sum of electronic and thermal Energies -1369.069977 Eh
Sum of electronic and thermal Enthalpies -1369.069033 Eh
Sum of electronic and thermal Free Energies -1369.153964 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3704 -1.4382 -2.3609 5.1713

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.6057 -143.2689 -164.5828 4.2235 11.6371 4.5346

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