GENERAL INFO

Title: 000296503
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189710
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: -899.090561114 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7965 -0.9909 1.1880 1.7400

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4143 -111.7920 -118.4728 5.8183 2.5038 -0.4129

JOB |

Energies

Energy Value Units
SCF Done: -899.090555151 Eh
Zero-point correction 0.292287 Eh
Thermal correction to Energy 0.312217 Eh
Thermal correction to Enthalpy 0.313162 Eh
Thermal correction to Gibbs Free Energy 0.242491 Eh
Sum of electronic and zero-point Energies -898.798268 Eh
Sum of electronic and thermal Energies -898.778338 Eh
Sum of electronic and thermal Enthalpies -898.777394 Eh
Sum of electronic and thermal Free Energies -898.848065 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8432 1.0495 -1.1025 1.7400

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7788 -111.6033 -118.7395 -6.4738 -1.9112 0.0784

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