GENERAL INFO

Title: 000257698
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161649
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H19NO8
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: -1275.98294091 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0830 -0.4056 2.2487 5.5729

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.8856 -141.3027 -139.8027 8.8874 -0.7097 4.5311

JOB |

Energies

Energy Value Units
SCF Done: -1275.98289154 Eh
Zero-point correction 0.337135 Eh
Thermal correction to Energy 0.360979 Eh
Thermal correction to Enthalpy 0.361923 Eh
Thermal correction to Gibbs Free Energy 0.281507 Eh
Sum of electronic and zero-point Energies -1275.645756 Eh
Sum of electronic and thermal Energies -1275.621913 Eh
Sum of electronic and thermal Enthalpies -1275.620968 Eh
Sum of electronic and thermal Free Energies -1275.701385 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3654 1.1142 -1.0213 5.5742

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.6222 -135.4523 -146.8978 0.0715 -10.5278 1.8612

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