GENERAL INFO

Title: 000161934
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101443
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 16 N 2 O 5
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: -913.230909219 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8488 -2.7444 -3.4411 8.1412

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.5681 -84.2583 -106.5028 9.1890 -18.5487 -1.5725

JOB |

Energies

Energy Value Units
SCF Done: -913.230924886 Eh
Zero-point correction 0.267829 Eh
Thermal correction to Energy 0.286324 Eh
Thermal correction to Enthalpy 0.287268 Eh
Thermal correction to Gibbs Free Energy 0.220881 Eh
Sum of electronic and zero-point Energies -912.963096 Eh
Sum of electronic and thermal Energies -912.944601 Eh
Sum of electronic and thermal Enthalpies -912.943657 Eh
Sum of electronic and thermal Free Energies -913.010044 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0091 2.1308 3.5509 8.1410

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.8566 -82.7986 -106.0699 -4.0097 17.1584 -3.5642

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