GENERAL INFO

Title: 000056279
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36579
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 17 N 1 O 3
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: -746.877884464 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0379 -4.6780 0.0426 5.5780

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.7659 -96.7035 -97.9850 -3.8481 2.3311 -2.1739

JOB |

Energies

Energy Value Units
SCF Done: -746.877893184 Eh
Zero-point correction 0.269636 Eh
Thermal correction to Energy 0.286912 Eh
Thermal correction to Enthalpy 0.287856 Eh
Thermal correction to Gibbs Free Energy 0.221966 Eh
Sum of electronic and zero-point Energies -746.608257 Eh
Sum of electronic and thermal Energies -746.590981 Eh
Sum of electronic and thermal Enthalpies -746.590037 Eh
Sum of electronic and thermal Free Energies -746.655927 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9274 4.7479 -0.0411 5.5780

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.1668 -96.4968 -97.9687 3.3723 -2.5441 -2.4725

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