GENERAL INFO

Title: 000267836
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164923
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H16N2O5
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: -1103.47067608 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.5700 5.7174 -0.8516 10.3372

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.4328 -121.8575 -135.9357 31.0489 4.7932 0.6934

JOB |

Energies

Energy Value Units
SCF Done: -1103.47062847 Eh
Zero-point correction 0.296806 Eh
Thermal correction to Energy 0.318211 Eh
Thermal correction to Enthalpy 0.319155 Eh
Thermal correction to Gibbs Free Energy 0.241864 Eh
Sum of electronic and zero-point Energies -1103.173823 Eh
Sum of electronic and thermal Energies -1103.152417 Eh
Sum of electronic and thermal Enthalpies -1103.151473 Eh
Sum of electronic and thermal Free Energies -1103.228765 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.1842 -6.3004 0.4235 10.3371

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.7045 -125.8174 -133.8685 -29.9760 -10.3028 4.8690

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