GENERAL INFO

Title: 000268098
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164691
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H18N2O4
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: -1029.53231769 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0006 -2.6371 0.0011 2.6371

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.6105 -105.9071 -124.9850 0.0060 -4.7853 -0.0030

JOB |

Energies

Energy Value Units
SCF Done: -1029.53238679 Eh
Zero-point correction 0.314601 Eh
Thermal correction to Energy 0.335599 Eh
Thermal correction to Enthalpy 0.336544 Eh
Thermal correction to Gibbs Free Energy 0.262286 Eh
Sum of electronic and zero-point Energies -1029.217785 Eh
Sum of electronic and thermal Energies -1029.196787 Eh
Sum of electronic and thermal Enthalpies -1029.195843 Eh
Sum of electronic and thermal Free Energies -1029.270101 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -2.6367 0.0006 2.6367

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.8127 -105.3776 -125.7834 0.0015 -5.4713 -0.0012

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