GENERAL INFO

Title: 000259322
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160299
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: -989.417964156 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2022 -1.6251 -2.6358 4.4545

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.3924 -119.3021 -114.3919 -12.4699 -8.4699 -1.2158

JOB |

Energies

Energy Value Units
SCF Done: -989.417952397 Eh
Zero-point correction 0.280169 Eh
Thermal correction to Energy 0.300377 Eh
Thermal correction to Enthalpy 0.301321 Eh
Thermal correction to Gibbs Free Energy 0.226296 Eh
Sum of electronic and zero-point Energies -989.137783 Eh
Sum of electronic and thermal Energies -989.117575 Eh
Sum of electronic and thermal Enthalpies -989.116631 Eh
Sum of electronic and thermal Free Energies -989.191656 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2053 -1.7397 2.5578 4.4545

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1075 -119.6352 -113.5899 12.3674 -7.8223 0.4880

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