GENERAL INFO

Title: 000057494
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35938
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -936.299256116 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4395 2.4394 1.2886 2.7936

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.6869 -106.6399 -120.1410 3.4602 -9.7653 2.2629

JOB |

Energies

Energy Value Units
SCF Done: -936.299260308 Eh
Zero-point correction 0.290802 Eh
Thermal correction to Energy 0.311259 Eh
Thermal correction to Enthalpy 0.312203 Eh
Thermal correction to Gibbs Free Energy 0.238027 Eh
Sum of electronic and zero-point Energies -936.008458 Eh
Sum of electronic and thermal Energies -935.988001 Eh
Sum of electronic and thermal Enthalpies -935.987057 Eh
Sum of electronic and thermal Free Energies -936.061233 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7837 1.6810 -1.3398 2.7933

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.3585 -106.6939 -120.1849 4.2366 -9.2606 3.5450

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