GENERAL INFO

Title: 000216561
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126384
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H16N2O5
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: -1065.54549975 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5122 0.4544 0.3476 0.7679

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.3849 -139.2179 -130.4245 4.1400 1.8870 -1.6749

JOB |

Energies

Energy Value Units
SCF Done: -1065.54548254 Eh
Zero-point correction 0.291075 Eh
Thermal correction to Energy 0.312273 Eh
Thermal correction to Enthalpy 0.313217 Eh
Thermal correction to Gibbs Free Energy 0.237794 Eh
Sum of electronic and zero-point Energies -1065.254407 Eh
Sum of electronic and thermal Energies -1065.233210 Eh
Sum of electronic and thermal Enthalpies -1065.232266 Eh
Sum of electronic and thermal Free Energies -1065.307689 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5962 0.3124 0.3701 0.7682

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.1270 -135.2324 -130.5461 10.3981 1.1422 -1.5129

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