GENERAL INFO

Title: 000285352
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179378
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H19NO3
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: -862.309759939 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4840 -3.1989 0.5105 3.2754

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5929 -113.2033 -114.3698 -15.8315 1.8916 -3.7308

JOB |

Energies

Energy Value Units
SCF Done: -862.309749216 Eh
Zero-point correction 0.308899 Eh
Thermal correction to Energy 0.328876 Eh
Thermal correction to Enthalpy 0.329820 Eh
Thermal correction to Gibbs Free Energy 0.260899 Eh
Sum of electronic and zero-point Energies -862.000850 Eh
Sum of electronic and thermal Energies -861.980874 Eh
Sum of electronic and thermal Enthalpies -861.979929 Eh
Sum of electronic and thermal Free Energies -862.048850 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5137 3.2241 -0.2631 3.2754

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8690 -112.8163 -114.8105 15.8694 -1.8315 -4.0721

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