GENERAL INFO

Title: 000250116
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157859
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: -785.010408357 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1004 2.8766 2.4616 5.5810

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4425 -90.5174 -100.7171 7.9093 1.6753 -8.7916

JOB |

Energies

Energy Value Units
SCF Done: -785.010413794 Eh
Zero-point correction 0.275643 Eh
Thermal correction to Energy 0.294079 Eh
Thermal correction to Enthalpy 0.295023 Eh
Thermal correction to Gibbs Free Energy 0.226567 Eh
Sum of electronic and zero-point Energies -784.734771 Eh
Sum of electronic and thermal Energies -784.716335 Eh
Sum of electronic and thermal Enthalpies -784.715391 Eh
Sum of electronic and thermal Free Energies -784.783847 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1803 1.8078 -3.2256 5.5810

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.7984 -85.5960 -104.6290 -6.0209 3.9325 3.8119

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