GENERAL INFO

Title: 000211387
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126292
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H17NO5
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: -973.346138442 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0947 -3.7709 -0.2842 3.9369

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2340 -106.9836 -121.1917 -10.7689 -5.0447 -2.8066

JOB |

Energies

Energy Value Units
SCF Done: -973.346151555 Eh
Zero-point correction 0.288512 Eh
Thermal correction to Energy 0.309029 Eh
Thermal correction to Enthalpy 0.309973 Eh
Thermal correction to Gibbs Free Energy 0.237530 Eh
Sum of electronic and zero-point Energies -973.057640 Eh
Sum of electronic and thermal Energies -973.037123 Eh
Sum of electronic and thermal Enthalpies -973.036179 Eh
Sum of electronic and thermal Free Energies -973.108622 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8464 -3.7938 0.6274 3.9374

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.9295 -107.9543 -119.0382 -12.0048 -2.6796 -5.7451

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