GENERAL INFO

Title: 000144739
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79827
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 13 N 1 O 9
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: -1157.27515815 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5922 -6.2584 -1.4554 7.3614

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.4905 -131.2710 -100.9431 -1.1032 -2.7976 -2.3905

JOB |

Energies

Energy Value Units
SCF Done: -1157.27519056 Eh
Zero-point correction 0.238709 Eh
Thermal correction to Energy 0.260721 Eh
Thermal correction to Enthalpy 0.261665 Eh
Thermal correction to Gibbs Free Energy 0.183667 Eh
Sum of electronic and zero-point Energies -1157.036482 Eh
Sum of electronic and thermal Energies -1157.014470 Eh
Sum of electronic and thermal Enthalpies -1157.013526 Eh
Sum of electronic and thermal Free Energies -1157.091524 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2528 6.8504 -1.4812 7.3619

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.8817 -131.6833 -100.7409 -2.5987 -2.7062 -1.3781

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