GENERAL INFO

Title: 000297870
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188845
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H22N2O5
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: -1107.17735282 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3735 -0.0943 -1.7531 4.7127

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.7980 -139.8550 -135.2829 0.0435 2.5325 -8.3198

JOB |

Energies

Energy Value Units
SCF Done: -1107.17733754 Eh
Zero-point correction 0.363226 Eh
Thermal correction to Energy 0.388107 Eh
Thermal correction to Enthalpy 0.389051 Eh
Thermal correction to Gibbs Free Energy 0.303256 Eh
Sum of electronic and zero-point Energies -1106.814112 Eh
Sum of electronic and thermal Energies -1106.789231 Eh
Sum of electronic and thermal Enthalpies -1106.788286 Eh
Sum of electronic and thermal Free Energies -1106.874081 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4848 1.4409 0.1419 4.7127

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.9085 -132.3984 -141.1625 -5.2200 4.4629 6.7605

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