GENERAL INFO

Title: 000215931
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127143
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: -1029.55291777 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0692 -5.1118 0.5236 5.5396

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.1932 -131.3311 -120.5529 4.5001 -14.7947 -6.2626

JOB |

Energies

Energy Value Units
SCF Done: -1029.55289363 Eh
Zero-point correction 0.312914 Eh
Thermal correction to Energy 0.335241 Eh
Thermal correction to Enthalpy 0.336186 Eh
Thermal correction to Gibbs Free Energy 0.258985 Eh
Sum of electronic and zero-point Energies -1029.239980 Eh
Sum of electronic and thermal Energies -1029.217652 Eh
Sum of electronic and thermal Enthalpies -1029.216708 Eh
Sum of electronic and thermal Free Energies -1029.293908 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6570 -3.2368 4.1785 5.5392

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.5146 -119.2844 -130.5974 -11.8093 -3.6946 -2.0798

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