GENERAL INFO

Title: 000242992
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148085
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H18N2O7
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: -1140.82594321 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1800 1.5513 0.6597 3.5991

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.4275 -134.4684 -133.4969 13.3418 1.2373 -9.1419

JOB |

Energies

Energy Value Units
SCF Done: -1140.82589600 Eh
Zero-point correction 0.310058 Eh
Thermal correction to Energy 0.332189 Eh
Thermal correction to Enthalpy 0.333133 Eh
Thermal correction to Gibbs Free Energy 0.255563 Eh
Sum of electronic and zero-point Energies -1140.515838 Eh
Sum of electronic and thermal Energies -1140.493707 Eh
Sum of electronic and thermal Enthalpies -1140.492763 Eh
Sum of electronic and thermal Free Energies -1140.570333 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1064 -1.8080 0.1962 3.5996

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.7715 -144.6047 -123.6477 -9.5484 7.2692 -2.1408

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