GENERAL INFO

Title: 000232121
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139428
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H13NO2
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: -631.353083339 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2143 1.6853 -0.9926 1.9676

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1443 -83.1111 -81.2648 -1.6760 -1.3594 -1.9123

JOB |

Energies

Energy Value Units
SCF Done: -631.353067037 Eh
Zero-point correction 0.217353 Eh
Thermal correction to Energy 0.231062 Eh
Thermal correction to Enthalpy 0.232006 Eh
Thermal correction to Gibbs Free Energy 0.174945 Eh
Sum of electronic and zero-point Energies -631.135714 Eh
Sum of electronic and thermal Energies -631.122005 Eh
Sum of electronic and thermal Enthalpies -631.121061 Eh
Sum of electronic and thermal Free Energies -631.178122 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2184 -1.9015 0.4565 1.9677

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.0623 -80.4729 -84.2327 -0.7483 1.6055 1.0153

Report data Creative Commons License
This HTML file Creative Commons License