GENERAL INFO

Title: 000274284
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170027
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H22N2O4
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: -1031.91786325 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9053 -0.1375 0.4829 5.9266

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.4883 -131.9477 -129.1198 7.6686 1.0210 1.0384

JOB |

Energies

Energy Value Units
SCF Done: -1031.91770090 Eh
Zero-point correction 0.361021 Eh
Thermal correction to Energy 0.381752 Eh
Thermal correction to Enthalpy 0.382696 Eh
Thermal correction to Gibbs Free Energy 0.308508 Eh
Sum of electronic and zero-point Energies -1031.556680 Eh
Sum of electronic and thermal Energies -1031.535949 Eh
Sum of electronic and thermal Enthalpies -1031.535005 Eh
Sum of electronic and thermal Free Energies -1031.609193 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8942 -0.0684 0.6139 5.9264

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.3809 -133.1371 -129.6897 8.7884 -7.1957 1.7562

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