GENERAL INFO

Title: 000298552
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187409
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: -821.785644023 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.9228 -0.4166 0.2264 8.9354

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.1298 -95.1628 -107.4416 -0.7893 -1.5224 -0.5379

JOB |

Energies

Energy Value Units
SCF Done: -821.785639089 Eh
Zero-point correction 0.257645 Eh
Thermal correction to Energy 0.274856 Eh
Thermal correction to Enthalpy 0.275800 Eh
Thermal correction to Gibbs Free Energy 0.212059 Eh
Sum of electronic and zero-point Energies -821.527995 Eh
Sum of electronic and thermal Energies -821.510783 Eh
Sum of electronic and thermal Enthalpies -821.509839 Eh
Sum of electronic and thermal Free Energies -821.573580 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.9249 0.4349 0.0157 8.9355

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.4078 -95.1360 -107.4062 0.7238 -0.0484 0.0435

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