GENERAL INFO

Title: 000076892
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48510
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 16 N 2 O 6
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: -1178.70933826 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 2.0350 0.0008 2.0350

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.8998 -107.0302 -140.4264 0.0003 0.6520 -0.0058

JOB |

Energies

Energy Value Units
SCF Done: -1178.70933779 Eh
Zero-point correction 0.300560 Eh
Thermal correction to Energy 0.323963 Eh
Thermal correction to Enthalpy 0.324907 Eh
Thermal correction to Gibbs Free Energy 0.244601 Eh
Sum of electronic and zero-point Energies -1178.408778 Eh
Sum of electronic and thermal Energies -1178.385375 Eh
Sum of electronic and thermal Enthalpies -1178.384431 Eh
Sum of electronic and thermal Free Energies -1178.464737 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 2.0350 0.0010 2.0350

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.9040 -107.5080 -140.4223 0.0000 0.6568 -0.0032

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