GENERAL INFO

Title: 000259469
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160200
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H19NO3
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: -786.142533912 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3233 -1.0540 -0.4205 1.7433

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.9268 -114.2513 -92.4180 9.4405 -1.7398 -1.0265

JOB |

Energies

Energy Value Units
SCF Done: -786.142553017 Eh
Zero-point correction 0.302538 Eh
Thermal correction to Energy 0.318789 Eh
Thermal correction to Enthalpy 0.319734 Eh
Thermal correction to Gibbs Free Energy 0.256620 Eh
Sum of electronic and zero-point Energies -785.840015 Eh
Sum of electronic and thermal Energies -785.823764 Eh
Sum of electronic and thermal Enthalpies -785.822819 Eh
Sum of electronic and thermal Free Energies -785.885933 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2718 -1.1075 0.4408 1.7431

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.5383 -113.8624 -92.8005 -9.5503 -3.3945 -1.1792

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