GENERAL INFO

Title: 000082000
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52566
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 15 N 1 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: -1121.35574804 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1579 -3.0952 3.1792 5.4461

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.0545 -125.0992 -110.7400 -4.6096 -2.9455 -0.1125

JOB |

Energies

Energy Value Units
SCF Done: -1121.35582178 Eh
Zero-point correction 0.269988 Eh
Thermal correction to Energy 0.290256 Eh
Thermal correction to Enthalpy 0.291200 Eh
Thermal correction to Gibbs Free Energy 0.220076 Eh
Sum of electronic and zero-point Energies -1121.085834 Eh
Sum of electronic and thermal Energies -1121.065566 Eh
Sum of electronic and thermal Enthalpies -1121.064622 Eh
Sum of electronic and thermal Free Energies -1121.135746 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4174 -3.1252 2.8659 5.4460

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.1435 -124.4947 -111.0613 -1.1166 -4.4629 -1.0587

Report data Creative Commons License
This HTML file Creative Commons License