GENERAL INFO

Title: 000272770
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170999
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H17NO4
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: -860.160633596 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8197 1.0482 -2.1822 3.7164

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7664 -104.1809 -110.7747 11.6071 6.8363 -0.8707

JOB |

Energies

Energy Value Units
SCF Done: -860.160599733 Eh
Zero-point correction 0.281956 Eh
Thermal correction to Energy 0.300389 Eh
Thermal correction to Enthalpy 0.301333 Eh
Thermal correction to Gibbs Free Energy 0.231952 Eh
Sum of electronic and zero-point Energies -859.878643 Eh
Sum of electronic and thermal Energies -859.860211 Eh
Sum of electronic and thermal Enthalpies -859.859267 Eh
Sum of electronic and thermal Free Energies -859.928647 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5481 -0.2122 -2.6964 3.7160

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3126 -111.3203 -111.1763 7.2187 1.6773 -4.8829

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