GENERAL INFO

Title: 000189741
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116860
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 15 N 1 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: -1233.80549656 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6304 -1.3905 1.7557 2.7702

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.5154 -134.6176 -113.8584 -1.9917 11.3818 10.0466

JOB |

Energies

Energy Value Units
SCF Done: -1233.80545901 Eh
Zero-point correction 0.271852 Eh
Thermal correction to Energy 0.294423 Eh
Thermal correction to Enthalpy 0.295367 Eh
Thermal correction to Gibbs Free Energy 0.218255 Eh
Sum of electronic and zero-point Energies -1233.533607 Eh
Sum of electronic and thermal Energies -1233.511036 Eh
Sum of electronic and thermal Enthalpies -1233.510092 Eh
Sum of electronic and thermal Free Energies -1233.587204 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0010 -0.2463 1.9008 2.7709

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.5976 -129.7505 -134.0284 4.8912 -1.3062 7.8340

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