GENERAL INFO

Title: 000257312
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161955
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: -821.824455652 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6912 0.4818 0.3117 2.7517

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2490 -103.9069 -118.3877 -6.1249 -9.5484 -11.0771

JOB |

Energies

Energy Value Units
SCF Done: -821.824479512 Eh
Zero-point correction 0.257986 Eh
Thermal correction to Energy 0.276486 Eh
Thermal correction to Enthalpy 0.277430 Eh
Thermal correction to Gibbs Free Energy 0.209578 Eh
Sum of electronic and zero-point Energies -821.566493 Eh
Sum of electronic and thermal Energies -821.547994 Eh
Sum of electronic and thermal Enthalpies -821.547050 Eh
Sum of electronic and thermal Free Energies -821.614901 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6785 -0.6024 0.1888 2.7519

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4533 -110.8983 -111.6239 -7.8874 7.4143 13.2450

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