GENERAL INFO

Title: 000181076
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106407
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -1331.37622088 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7516 1.7920 1.4165 3.5761

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.7420 -150.6057 -143.3406 -11.3282 6.3315 -1.2090

JOB |

Energies

Energy Value Units
SCF Done: -1331.37615133 Eh
Zero-point correction 0.353271 Eh
Thermal correction to Energy 0.379398 Eh
Thermal correction to Enthalpy 0.380342 Eh
Thermal correction to Gibbs Free Energy 0.294647 Eh
Sum of electronic and zero-point Energies -1331.022880 Eh
Sum of electronic and thermal Energies -1330.996754 Eh
Sum of electronic and thermal Enthalpies -1330.995809 Eh
Sum of electronic and thermal Free Energies -1331.081504 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1763 -1.5422 -0.5668 3.5761

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.1551 -148.8142 -146.8988 11.8578 -6.5998 1.4412

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