GENERAL INFO

Title: 000046251
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31387
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: -860.149547538 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2337 -0.5756 0.5385 2.3688

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4163 -105.9920 -102.6406 -0.6440 14.6622 6.4830

JOB |

Energies

Energy Value Units
SCF Done: -860.149560323 Eh
Zero-point correction 0.279003 Eh
Thermal correction to Energy 0.298692 Eh
Thermal correction to Enthalpy 0.299636 Eh
Thermal correction to Gibbs Free Energy 0.227447 Eh
Sum of electronic and zero-point Energies -859.870558 Eh
Sum of electronic and thermal Energies -859.850869 Eh
Sum of electronic and thermal Enthalpies -859.849924 Eh
Sum of electronic and thermal Free Energies -859.922114 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1259 -0.7655 0.7105 2.3686

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.0719 -103.7394 -104.4878 1.1055 15.5013 4.5172

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