GENERAL INFO

Title: 000201546
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119500
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 19 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: -786.144291610 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5580 2.3616 0.7115 2.5288

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7959 -86.6249 -104.6716 6.6151 -0.7168 3.4555

JOB |

Energies

Energy Value Units
SCF Done: -786.144331918 Eh
Zero-point correction 0.300710 Eh
Thermal correction to Energy 0.318250 Eh
Thermal correction to Enthalpy 0.319195 Eh
Thermal correction to Gibbs Free Energy 0.254315 Eh
Sum of electronic and zero-point Energies -785.843622 Eh
Sum of electronic and thermal Energies -785.826082 Eh
Sum of electronic and thermal Enthalpies -785.825137 Eh
Sum of electronic and thermal Free Energies -785.890017 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9973 -2.2942 0.3698 2.5288

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4407 -89.0398 -105.4616 8.5851 1.0473 -1.2012

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