GENERAL INFO

Title: 000241281
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147046
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: -860.056438022 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9868 -2.8780 2.7203 7.1781

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.6770 -105.2870 -112.9612 -7.2863 15.8834 2.0144

JOB |

Energies

Energy Value Units
SCF Done: -860.056470139 Eh
Zero-point correction 0.281304 Eh
Thermal correction to Energy 0.298544 Eh
Thermal correction to Enthalpy 0.299488 Eh
Thermal correction to Gibbs Free Energy 0.235948 Eh
Sum of electronic and zero-point Energies -859.775166 Eh
Sum of electronic and thermal Energies -859.757926 Eh
Sum of electronic and thermal Enthalpies -859.756982 Eh
Sum of electronic and thermal Free Energies -859.820522 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2485 -3.1959 -1.5047 7.1778

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6294 -106.9840 -105.7826 -16.4421 1.8821 -0.1240

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