GENERAL INFO

Title: 000297837
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188864
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H20N2O5
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: -1105.97509732 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7644 -1.0446 -0.5312 4.9064

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.5238 -126.1399 -132.6272 -11.4304 0.8481 -3.7925

JOB |

Energies

Energy Value Units
SCF Done: -1105.97504513 Eh
Zero-point correction 0.343593 Eh
Thermal correction to Energy 0.366526 Eh
Thermal correction to Enthalpy 0.367470 Eh
Thermal correction to Gibbs Free Energy 0.285650 Eh
Sum of electronic and zero-point Energies -1105.631452 Eh
Sum of electronic and thermal Energies -1105.608519 Eh
Sum of electronic and thermal Enthalpies -1105.607575 Eh
Sum of electronic and thermal Free Energies -1105.689395 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7720 -0.6536 0.9293 4.9053

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.2141 -124.4733 -134.2485 10.2823 -4.6919 -0.6441

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