GENERAL INFO

Title: 000257886
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161500
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H15NO3
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: -897.851755478 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4987 2.7744 1.4140 8.1196

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.2953 -111.9151 -115.9856 -6.3247 14.6505 -4.0776

JOB |

Energies

Energy Value Units
SCF Done: -897.851744442 Eh
Zero-point correction 0.272177 Eh
Thermal correction to Energy 0.289787 Eh
Thermal correction to Enthalpy 0.290731 Eh
Thermal correction to Gibbs Free Energy 0.224173 Eh
Sum of electronic and zero-point Energies -897.579568 Eh
Sum of electronic and thermal Energies -897.561957 Eh
Sum of electronic and thermal Enthalpies -897.561013 Eh
Sum of electronic and thermal Free Energies -897.627572 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4763 1.5812 -2.7437 8.1193

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.4564 -116.0069 -110.7583 11.9705 6.5929 3.7421

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