GENERAL INFO

Title: 000210135
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122525
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 17 N 1 O 3
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: -784.993591819 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3023 -1.5301 0.6485 1.6892

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.7805 -102.1371 -103.3626 -5.7342 0.0519 -4.1723

JOB |

Energies

Energy Value Units
SCF Done: -784.993631758 Eh
Zero-point correction 0.277290 Eh
Thermal correction to Energy 0.294979 Eh
Thermal correction to Enthalpy 0.295923 Eh
Thermal correction to Gibbs Free Energy 0.227886 Eh
Sum of electronic and zero-point Energies -784.716342 Eh
Sum of electronic and thermal Energies -784.698653 Eh
Sum of electronic and thermal Enthalpies -784.697709 Eh
Sum of electronic and thermal Free Energies -784.765746 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2481 -1.5187 0.6965 1.6891

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.8581 -98.1525 -107.0081 5.8484 -3.6416 -1.1216

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