GENERAL INFO

Title: 000229530
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141517
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H17NO3
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: -785.033246600 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2901 -3.4368 -0.8815 3.7753

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3623 -95.9987 -102.3118 1.9487 -2.5408 2.1795

JOB |

Energies

Energy Value Units
SCF Done: -785.033279345 Eh
Zero-point correction 0.276863 Eh
Thermal correction to Energy 0.294263 Eh
Thermal correction to Enthalpy 0.295207 Eh
Thermal correction to Gibbs Free Energy 0.231251 Eh
Sum of electronic and zero-point Energies -784.756417 Eh
Sum of electronic and thermal Energies -784.739017 Eh
Sum of electronic and thermal Enthalpies -784.738073 Eh
Sum of electronic and thermal Free Energies -784.802029 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3327 3.5006 0.4706 3.7751

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.8394 -95.6672 -102.7805 -2.2140 2.6204 1.4212

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