GENERAL INFO

Title: 000208624
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121950
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 19 N 3 O 5
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: -1159.96429044 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7911 0.0015 4.1722 5.6373

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.4653 -132.9351 -145.3706 -9.3632 10.3430 -6.5201

JOB |

Energies

Energy Value Units
SCF Done: -1159.96425863 Eh
Zero-point correction 0.334837 Eh
Thermal correction to Energy 0.358485 Eh
Thermal correction to Enthalpy 0.359429 Eh
Thermal correction to Gibbs Free Energy 0.279988 Eh
Sum of electronic and zero-point Energies -1159.629422 Eh
Sum of electronic and thermal Energies -1159.605773 Eh
Sum of electronic and thermal Enthalpies -1159.604829 Eh
Sum of electronic and thermal Free Energies -1159.684271 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7196 -0.9101 -4.1379 5.6378

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.1011 -135.9797 -144.6597 5.2863 -11.6324 -6.3211

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