GENERAL INFO

Title: 000226414
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144125
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: -1031.83076051 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0940 1.6624 -0.0339 5.3585

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.1602 -142.9741 -133.3000 -12.1074 -0.4432 -1.6093

JOB |

Energies

Energy Value Units
SCF Done: -1031.83079728 Eh
Zero-point correction 0.356187 Eh
Thermal correction to Energy 0.379061 Eh
Thermal correction to Enthalpy 0.380005 Eh
Thermal correction to Gibbs Free Energy 0.305627 Eh
Sum of electronic and zero-point Energies -1031.474610 Eh
Sum of electronic and thermal Energies -1031.451736 Eh
Sum of electronic and thermal Enthalpies -1031.450792 Eh
Sum of electronic and thermal Free Energies -1031.525170 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0993 -1.6467 0.0046 5.3586

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.9402 -142.7750 -133.6489 -11.7864 1.4236 2.5555

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