GENERAL INFO

Title: 000231485
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140039
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: -860.043764679 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0209 -4.2527 -0.4039 5.8665

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4363 -105.9815 -107.8940 -8.2850 3.2408 2.9121

JOB |

Energies

Energy Value Units
SCF Done: -860.043738293 Eh
Zero-point correction 0.282608 Eh
Thermal correction to Energy 0.299562 Eh
Thermal correction to Enthalpy 0.300506 Eh
Thermal correction to Gibbs Free Energy 0.235873 Eh
Sum of electronic and zero-point Energies -859.761130 Eh
Sum of electronic and thermal Energies -859.744176 Eh
Sum of electronic and thermal Enthalpies -859.743232 Eh
Sum of electronic and thermal Free Energies -859.807865 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8670 -4.4106 -0.0871 5.8664

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5536 -104.1362 -109.7373 7.1962 2.8788 -3.0244

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