GENERAL INFO

Title: 000220680
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133248
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: -821.876587078 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7653 2.6905 -0.6614 2.8744

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.2691 -118.1248 -103.4585 7.4789 -1.4108 9.8981

JOB |

Energies

Energy Value Units
SCF Done: -821.876590753 Eh
Zero-point correction 0.260043 Eh
Thermal correction to Energy 0.277320 Eh
Thermal correction to Enthalpy 0.278265 Eh
Thermal correction to Gibbs Free Energy 0.214147 Eh
Sum of electronic and zero-point Energies -821.616548 Eh
Sum of electronic and thermal Energies -821.599270 Eh
Sum of electronic and thermal Enthalpies -821.598326 Eh
Sum of electronic and thermal Free Energies -821.662444 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7188 2.4008 1.4078 2.8745

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9017 -111.7812 -110.1430 -6.2022 -3.1601 -12.3974

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