GENERAL INFO

Title: 000269954
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174030
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H17NO3
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: -899.092538112 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.4238 -0.9078 -0.2739 10.4669

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.4913 -109.8471 -118.1498 -1.3330 1.0044 0.4871

JOB |

Energies

Energy Value Units
SCF Done: -899.092543191 Eh
Zero-point correction 0.295526 Eh
Thermal correction to Energy 0.313869 Eh
Thermal correction to Enthalpy 0.314813 Eh
Thermal correction to Gibbs Free Energy 0.248765 Eh
Sum of electronic and zero-point Energies -898.797017 Eh
Sum of electronic and thermal Energies -898.778674 Eh
Sum of electronic and thermal Enthalpies -898.777730 Eh
Sum of electronic and thermal Free Energies -898.843778 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.3910 1.2544 -0.0137 10.4665

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.5003 -109.8297 -118.1487 -0.3492 -0.1212 -0.0563

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