GENERAL INFO

Title: 000236025
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136747
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H13NO3
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: -744.533381137 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7071 -0.8081 -0.3794 2.8505

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5124 -94.1422 -98.2806 9.6884 11.8340 -5.0638

JOB |

Energies

Energy Value Units
SCF Done: -744.533369083 Eh
Zero-point correction 0.225631 Eh
Thermal correction to Energy 0.241525 Eh
Thermal correction to Enthalpy 0.242469 Eh
Thermal correction to Gibbs Free Energy 0.179057 Eh
Sum of electronic and zero-point Energies -744.307738 Eh
Sum of electronic and thermal Energies -744.291844 Eh
Sum of electronic and thermal Enthalpies -744.290900 Eh
Sum of electronic and thermal Free Energies -744.354313 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7162 -0.8450 -0.1807 2.8504

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.6935 -100.4672 -91.3420 -15.2449 -1.2723 -2.4436

Report data Creative Commons License
This HTML file Creative Commons License