GENERAL INFO

Title: 000267722
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164961
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: -821.789617205 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1648 -1.7292 -0.8239 2.2418

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6873 -105.3758 -107.9827 18.3166 0.5725 -3.3104

JOB |

Energies

Energy Value Units
SCF Done: -821.789621213 Eh
Zero-point correction 0.262094 Eh
Thermal correction to Energy 0.277431 Eh
Thermal correction to Enthalpy 0.278375 Eh
Thermal correction to Gibbs Free Energy 0.219931 Eh
Sum of electronic and zero-point Energies -821.527528 Eh
Sum of electronic and thermal Energies -821.512190 Eh
Sum of electronic and thermal Enthalpies -821.511246 Eh
Sum of electronic and thermal Free Energies -821.569691 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2429 -1.7346 0.6881 2.2422

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8905 -105.3249 -107.5723 -19.2944 1.1254 2.2973

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