GENERAL INFO

Title: 000149582
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83036
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: -860.091507869 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6964 -0.9315 0.0066 1.9353

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.7803 -117.8746 -100.5294 9.2479 -2.2668 -0.0332

JOB |

Energies

Energy Value Units
SCF Done: -860.091442926 Eh
Zero-point correction 0.279382 Eh
Thermal correction to Energy 0.298516 Eh
Thermal correction to Enthalpy 0.299460 Eh
Thermal correction to Gibbs Free Energy 0.227045 Eh
Sum of electronic and zero-point Energies -859.812061 Eh
Sum of electronic and thermal Energies -859.792927 Eh
Sum of electronic and thermal Enthalpies -859.791983 Eh
Sum of electronic and thermal Free Energies -859.864398 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7228 0.6328 0.6125 1.9348

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1738 -108.4468 -109.1429 4.8924 9.2541 -8.4397

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