GENERAL INFO

Title: 000157179
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95158
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 14 N 2 O 11
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: -1438.87009060 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.0314 0.7169 -0.2570 9.0635

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.1945 -162.8927 -148.2507 -11.0830 6.5567 -3.6621

JOB |

Energies

Energy Value Units
SCF Done: -1438.87008660 Eh
Zero-point correction 0.280154 Eh
Thermal correction to Energy 0.304655 Eh
Thermal correction to Enthalpy 0.305600 Eh
Thermal correction to Gibbs Free Energy 0.222176 Eh
Sum of electronic and zero-point Energies -1438.589932 Eh
Sum of electronic and thermal Energies -1438.565431 Eh
Sum of electronic and thermal Enthalpies -1438.564487 Eh
Sum of electronic and thermal Free Energies -1438.647910 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.0279 -0.7605 0.2569 9.0635

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.6647 -163.1247 -148.1805 11.3223 -7.0696 -3.4408

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