GENERAL INFO

Title: 000211251
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126402
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: -989.418867571 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1073 -4.5339 -4.5239 6.4058

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.9255 -127.1241 -113.9263 13.7151 15.0560 -0.9080

JOB |

Energies

Energy Value Units
SCF Done: -989.418860127 Eh
Zero-point correction 0.279423 Eh
Thermal correction to Energy 0.299983 Eh
Thermal correction to Enthalpy 0.300927 Eh
Thermal correction to Gibbs Free Energy 0.226444 Eh
Sum of electronic and zero-point Energies -989.139437 Eh
Sum of electronic and thermal Energies -989.118877 Eh
Sum of electronic and thermal Enthalpies -989.117933 Eh
Sum of electronic and thermal Free Energies -989.192416 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2468 4.9145 -4.1017 6.4060

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.9275 -125.8622 -115.6562 15.9823 -13.5968 0.2144

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