GENERAL INFO

Title: 000247170
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151141
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H15NO3
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: -707.617271191 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3579 0.2447 -0.0448 1.3805

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.3744 -70.2544 -92.1343 1.7019 -0.2732 -1.2555

JOB |

Energies

Energy Value Units
SCF Done: -707.617280285 Eh
Zero-point correction 0.241569 Eh
Thermal correction to Energy 0.257629 Eh
Thermal correction to Enthalpy 0.258573 Eh
Thermal correction to Gibbs Free Energy 0.197794 Eh
Sum of electronic and zero-point Energies -707.375711 Eh
Sum of electronic and thermal Energies -707.359651 Eh
Sum of electronic and thermal Enthalpies -707.358707 Eh
Sum of electronic and thermal Free Energies -707.419486 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3628 -0.2202 0.0064 1.3805

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5089 -70.2286 -92.2113 -2.0805 -0.0124 -0.0137

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