GENERAL INFO

Title: 000216565
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126399
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H18N2O5
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: -1104.79972417 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7277 -0.6725 0.2326 2.8190

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.3668 -125.0262 -136.6031 -4.4430 1.5765 1.5859

JOB |

Energies

Energy Value Units
SCF Done: -1104.79963181 Eh
Zero-point correction 0.318466 Eh
Thermal correction to Energy 0.341190 Eh
Thermal correction to Enthalpy 0.342134 Eh
Thermal correction to Gibbs Free Energy 0.264970 Eh
Sum of electronic and zero-point Energies -1104.481166 Eh
Sum of electronic and thermal Energies -1104.458442 Eh
Sum of electronic and thermal Enthalpies -1104.457498 Eh
Sum of electronic and thermal Free Energies -1104.534661 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2104 -1.7319 0.2493 2.8191

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.6527 -130.4336 -136.5738 -7.4030 0.5859 2.2382

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