GENERAL INFO

Title: 000065807
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38291
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 18 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: -1102.80075919 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9379 5.2143 3.4800 6.3387

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.6158 -116.3698 -133.2902 6.4204 0.3198 6.9324

JOB |

Energies

Energy Value Units
SCF Done: -1102.80075714 Eh
Zero-point correction 0.304763 Eh
Thermal correction to Energy 0.325191 Eh
Thermal correction to Enthalpy 0.326135 Eh
Thermal correction to Gibbs Free Energy 0.257710 Eh
Sum of electronic and zero-point Energies -1102.495994 Eh
Sum of electronic and thermal Energies -1102.475566 Eh
Sum of electronic and thermal Enthalpies -1102.474622 Eh
Sum of electronic and thermal Free Energies -1102.543047 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0945 -5.3753 -3.1761 6.3388

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.4292 -115.8830 -134.1759 -5.9366 0.1384 5.8554

Report data Creative Commons License
This HTML file Creative Commons License