GENERAL INFO

Title: 000270857
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172443
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: -989.343602475 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8586 -1.3302 1.4735 3.4803

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.1910 -113.5312 -112.8647 -8.2331 7.3326 5.8947

JOB |

Energies

Energy Value Units
SCF Done: -989.343599580 Eh
Zero-point correction 0.281852 Eh
Thermal correction to Energy 0.300524 Eh
Thermal correction to Enthalpy 0.301469 Eh
Thermal correction to Gibbs Free Energy 0.234601 Eh
Sum of electronic and zero-point Energies -989.061747 Eh
Sum of electronic and thermal Energies -989.043075 Eh
Sum of electronic and thermal Enthalpies -989.042131 Eh
Sum of electronic and thermal Free Energies -989.108999 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7867 0.8662 -1.8968 3.4805

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.3498 -109.2284 -115.9379 5.0958 -9.8747 4.1262

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