GENERAL INFO

Title: 000234480
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138153
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: -860.187036849 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9468 1.4823 2.1943 6.5097

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0108 -121.6171 -109.1638 3.3138 -3.2778 -4.0986

JOB |

Energies

Energy Value Units
SCF Done: -860.187036773 Eh
Zero-point correction 0.282530 Eh
Thermal correction to Energy 0.300089 Eh
Thermal correction to Enthalpy 0.301033 Eh
Thermal correction to Gibbs Free Energy 0.235034 Eh
Sum of electronic and zero-point Energies -859.904507 Eh
Sum of electronic and thermal Energies -859.886948 Eh
Sum of electronic and thermal Enthalpies -859.886004 Eh
Sum of electronic and thermal Free Energies -859.952003 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0044 -0.9976 -2.3092 6.5100

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.3777 -121.0763 -109.1610 -5.3619 2.8728 -4.7102

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