GENERAL INFO

Title: 000158576
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97009
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: -1438.85448604 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5834 0.7883 -1.1544 1.5148

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9332 -175.0017 -149.6707 -9.9402 -11.1841 2.0305

JOB |

Energies

Energy Value Units
SCF Done: -1438.85446323 Eh
Zero-point correction 0.280174 Eh
Thermal correction to Energy 0.304758 Eh
Thermal correction to Enthalpy 0.305702 Eh
Thermal correction to Gibbs Free Energy 0.222685 Eh
Sum of electronic and zero-point Energies -1438.574289 Eh
Sum of electronic and thermal Energies -1438.549705 Eh
Sum of electronic and thermal Enthalpies -1438.548761 Eh
Sum of electronic and thermal Free Energies -1438.631778 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7901 -0.5091 1.1881 1.5149

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.8081 -168.8824 -152.0759 22.9703 2.7970 4.7370

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