GENERAL INFO

Title: 000259380
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160265
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H15NO8
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: -1121.36270712 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0815 2.0161 -1.0259 5.5622

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.9410 -134.1062 -119.6407 6.1263 0.8067 5.3043

JOB |

Energies

Energy Value Units
SCF Done: -1121.36274887 Eh
Zero-point correction 0.270277 Eh
Thermal correction to Energy 0.290419 Eh
Thermal correction to Enthalpy 0.291363 Eh
Thermal correction to Gibbs Free Energy 0.220622 Eh
Sum of electronic and zero-point Energies -1121.092471 Eh
Sum of electronic and thermal Energies -1121.072330 Eh
Sum of electronic and thermal Enthalpies -1121.071385 Eh
Sum of electronic and thermal Free Energies -1121.142127 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8837 -2.6195 0.4722 5.5619

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.3377 -136.6265 -117.8343 -7.7967 -1.7918 0.2399

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