GENERAL INFO

Title: 000093794
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64910
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 18 N 2 O 10
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: -1442.36495702 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0004 -0.0052 -2.6361 2.6361

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.8724 -183.6439 -160.3065 0.2536 -0.0112 -0.0261

JOB |

Energies

Energy Value Units
SCF Done: -1442.36495704 Eh
Zero-point correction 0.331718 Eh
Thermal correction to Energy 0.358780 Eh
Thermal correction to Enthalpy 0.359724 Eh
Thermal correction to Gibbs Free Energy 0.266237 Eh
Sum of electronic and zero-point Energies -1442.033239 Eh
Sum of electronic and thermal Energies -1442.006177 Eh
Sum of electronic and thermal Enthalpies -1442.005233 Eh
Sum of electronic and thermal Free Energies -1442.098720 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.0053 2.6361 2.6361

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.8718 -183.6443 -160.4761 -0.1234 -0.0045 -0.0203

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