GENERAL INFO

Title: 000202242
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121369
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 22 N 2 O 7
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: -1257.25288790 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7800 -5.3897 1.0870 6.6723

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.7264 -159.9449 -152.3870 -5.4897 -6.5894 -0.0138

JOB |

Energies

Energy Value Units
SCF Done: -1257.25281959 Eh
Zero-point correction 0.367417 Eh
Thermal correction to Energy 0.394682 Eh
Thermal correction to Enthalpy 0.395627 Eh
Thermal correction to Gibbs Free Energy 0.304443 Eh
Sum of electronic and zero-point Energies -1256.885403 Eh
Sum of electronic and thermal Energies -1256.858137 Eh
Sum of electronic and thermal Enthalpies -1256.857193 Eh
Sum of electronic and thermal Free Energies -1256.948376 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1586 -6.4632 1.1842 6.6722

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.6847 -163.2811 -151.8892 1.1255 -6.2468 -2.3838

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