GENERAL INFO

Title: 000283555
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178373
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H16N2O5
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: -989.434253000 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6617 0.6143 -4.5074 5.8397

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.8068 -113.6052 -123.0569 13.5310 -1.5471 5.5659

JOB |

Energies

Energy Value Units
SCF Done: -989.434241379 Eh
Zero-point correction 0.279722 Eh
Thermal correction to Energy 0.300348 Eh
Thermal correction to Enthalpy 0.301292 Eh
Thermal correction to Gibbs Free Energy 0.225903 Eh
Sum of electronic and zero-point Energies -989.154519 Eh
Sum of electronic and thermal Energies -989.133893 Eh
Sum of electronic and thermal Enthalpies -989.132949 Eh
Sum of electronic and thermal Free Energies -989.208338 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6590 -0.5054 -4.5228 5.8395

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2548 -113.8763 -123.9188 11.7466 1.9429 -4.7711

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