GENERAL INFO

Title: 000269189
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163815
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H15NO3
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: -821.896037145 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2205 5.0872 -1.4692 5.7419

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.8537 -111.8152 -108.9009 9.0864 3.4013 7.2804

JOB |

Energies

Energy Value Units
SCF Done: -821.896046568 Eh
Zero-point correction 0.262527 Eh
Thermal correction to Energy 0.279209 Eh
Thermal correction to Enthalpy 0.280153 Eh
Thermal correction to Gibbs Free Energy 0.216681 Eh
Sum of electronic and zero-point Energies -821.633520 Eh
Sum of electronic and thermal Energies -821.616838 Eh
Sum of electronic and thermal Enthalpies -821.615894 Eh
Sum of electronic and thermal Free Energies -821.679366 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8228 4.8534 -1.2043 5.7423

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3596 -108.5458 -108.2406 11.7878 2.6675 7.5166

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