GENERAL INFO

Title: 000251099
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155314
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: -1107.04134263 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8184 -1.5020 3.5632 4.7850

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.1905 -137.8719 -146.4336 16.4395 1.7194 -5.0683

JOB |

Energies

Energy Value Units
SCF Done: -1107.04136910 Eh
Zero-point correction 0.365295 Eh
Thermal correction to Energy 0.387562 Eh
Thermal correction to Enthalpy 0.388506 Eh
Thermal correction to Gibbs Free Energy 0.311776 Eh
Sum of electronic and zero-point Energies -1106.676074 Eh
Sum of electronic and thermal Energies -1106.653807 Eh
Sum of electronic and thermal Enthalpies -1106.652863 Eh
Sum of electronic and thermal Free Energies -1106.729593 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6937 2.2135 -3.2783 4.7856

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.8478 -135.8933 -149.6653 -15.7811 -4.3122 -3.2791

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