GENERAL INFO

Title: 000092969
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59651
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: -1121.36951500 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8160 3.5704 -1.6563 6.2197

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.5197 -129.9928 -121.0426 1.9266 -0.3336 11.4165

JOB |

Energies

Energy Value Units
SCF Done: -1121.36960854 Eh
Zero-point correction 0.270714 Eh
Thermal correction to Energy 0.290764 Eh
Thermal correction to Enthalpy 0.291709 Eh
Thermal correction to Gibbs Free Energy 0.221053 Eh
Sum of electronic and zero-point Energies -1121.098894 Eh
Sum of electronic and thermal Energies -1121.078844 Eh
Sum of electronic and thermal Enthalpies -1121.077900 Eh
Sum of electronic and thermal Free Energies -1121.148556 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9592 -3.4835 -1.4007 6.2201

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.4845 -130.6801 -119.8121 1.5162 0.1712 -10.7036

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