GENERAL INFO

Title: 000216567
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126370
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H18N2O5
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: -1104.80440499 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5669 -1.1390 1.2504 3.0740

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.0005 -126.0902 -139.4489 4.9437 -4.1551 0.8856

JOB |

Energies

Energy Value Units
SCF Done: -1104.80438175 Eh
Zero-point correction 0.319169 Eh
Thermal correction to Energy 0.341613 Eh
Thermal correction to Enthalpy 0.342557 Eh
Thermal correction to Gibbs Free Energy 0.265965 Eh
Sum of electronic and zero-point Energies -1104.485213 Eh
Sum of electronic and thermal Energies -1104.462769 Eh
Sum of electronic and thermal Enthalpies -1104.461825 Eh
Sum of electronic and thermal Free Energies -1104.538417 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0337 -2.0060 1.1343 3.0735

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.4834 -130.7718 -139.1665 7.3787 -2.7093 3.2686

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