GENERAL INFO

Title: 000131047
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75377
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 19 N 3 O 7
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: -1119.99524856 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8414 2.9345 0.5435 4.8645

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.6156 -126.4673 -137.2697 -5.4729 3.3740 -5.4453

JOB |

Energies

Energy Value Units
SCF Done: -1119.99516519 Eh
Zero-point correction 0.312478 Eh
Thermal correction to Energy 0.335471 Eh
Thermal correction to Enthalpy 0.336416 Eh
Thermal correction to Gibbs Free Energy 0.257307 Eh
Sum of electronic and zero-point Energies -1119.682687 Eh
Sum of electronic and thermal Energies -1119.659694 Eh
Sum of electronic and thermal Enthalpies -1119.658750 Eh
Sum of electronic and thermal Free Energies -1119.737859 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9585 -2.8235 0.1411 4.8644

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2302 -129.5916 -135.1185 -4.0325 -3.3243 6.8869

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