GENERAL INFO

Title: 000180221
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109638
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: -860.038057138 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2487 -3.2237 -0.7329 3.9983

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.3312 -112.3195 -109.7053 1.3584 -6.8692 3.2457

JOB |

Energies

Energy Value Units
SCF Done: -860.038073190 Eh
Zero-point correction 0.282572 Eh
Thermal correction to Energy 0.299770 Eh
Thermal correction to Enthalpy 0.300714 Eh
Thermal correction to Gibbs Free Energy 0.236330 Eh
Sum of electronic and zero-point Energies -859.755501 Eh
Sum of electronic and thermal Energies -859.738303 Eh
Sum of electronic and thermal Enthalpies -859.737359 Eh
Sum of electronic and thermal Free Energies -859.801743 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3386 -3.1965 -0.5486 3.9984

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5806 -111.7937 -110.0123 1.0081 -7.0163 3.1786

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