GENERAL INFO

Title: 000260953
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158742
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H17NO3
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: -746.851916508 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4032 0.5775 0.8162 1.0780

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1793 -94.4993 -93.0704 -4.3018 -2.0484 1.3074

JOB |

Energies

Energy Value Units
SCF Done: -746.851916498 Eh
Zero-point correction 0.268281 Eh
Thermal correction to Energy 0.286579 Eh
Thermal correction to Enthalpy 0.287523 Eh
Thermal correction to Gibbs Free Energy 0.220804 Eh
Sum of electronic and zero-point Energies -746.583636 Eh
Sum of electronic and thermal Energies -746.565338 Eh
Sum of electronic and thermal Enthalpies -746.564393 Eh
Sum of electronic and thermal Free Energies -746.631112 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3641 -0.6453 -0.7825 1.0776

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.6950 -93.8894 -93.4034 5.1104 1.8024 1.4397

Report data Creative Commons License
This HTML file Creative Commons License