GENERAL INFO

Title: 000048183
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30644
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 17 N 1 O 4
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: -860.117560071 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4889 -1.2676 0.5925 2.0432

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4535 -107.2321 -108.5929 3.0333 4.5115 -4.9911

JOB |

Energies

Energy Value Units
SCF Done: -860.117544937 Eh
Zero-point correction 0.281738 Eh
Thermal correction to Energy 0.300415 Eh
Thermal correction to Enthalpy 0.301360 Eh
Thermal correction to Gibbs Free Energy 0.231536 Eh
Sum of electronic and zero-point Energies -859.835807 Eh
Sum of electronic and thermal Energies -859.817130 Eh
Sum of electronic and thermal Enthalpies -859.816185 Eh
Sum of electronic and thermal Free Energies -859.886009 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4850 -1.3254 0.4605 2.0431

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3242 -105.7702 -109.5150 2.7538 5.2541 -4.7858

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