GENERAL INFO

Title: 000264708
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162552
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: -860.037897878 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3274 -3.2294 3.0642 4.6455

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4755 -113.5999 -100.8900 12.5289 -2.9270 1.9153

JOB |

Energies

Energy Value Units
SCF Done: -860.037869042 Eh
Zero-point correction 0.278177 Eh
Thermal correction to Energy 0.297847 Eh
Thermal correction to Enthalpy 0.298792 Eh
Thermal correction to Gibbs Free Energy 0.227811 Eh
Sum of electronic and zero-point Energies -859.759692 Eh
Sum of electronic and thermal Energies -859.740022 Eh
Sum of electronic and thermal Enthalpies -859.739078 Eh
Sum of electronic and thermal Free Energies -859.810058 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0198 3.0340 2.8810 4.6460

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5434 -109.7910 -100.1827 14.5385 2.9803 -0.0790

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