GENERAL INFO

Title: 000273902
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170248
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H17NO5
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: -1049.39459683 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4604 -1.4773 -2.6307 8.0473

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.4161 -133.7540 -129.4800 7.2233 -5.6601 -4.6771

JOB |

Energies

Energy Value Units
SCF Done: -1049.39451543 Eh
Zero-point correction 0.306708 Eh
Thermal correction to Energy 0.325682 Eh
Thermal correction to Enthalpy 0.326626 Eh
Thermal correction to Gibbs Free Energy 0.256792 Eh
Sum of electronic and zero-point Energies -1049.087807 Eh
Sum of electronic and thermal Energies -1049.068833 Eh
Sum of electronic and thermal Enthalpies -1049.067889 Eh
Sum of electronic and thermal Free Energies -1049.137723 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3022 1.0530 3.2128 8.0469

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.8761 -131.8345 -131.3914 -8.2481 3.5604 -5.2191

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