GENERAL INFO

Title: 000258025
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161307
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H15NO
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: -557.427933520 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0178 3.7956 -0.0083 3.7957

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.8408 -76.6323 -82.1373 12.6997 -0.0235 -0.0086

JOB |

Energies

Energy Value Units
SCF Done: -557.427926042 Eh
Zero-point correction 0.234837 Eh
Thermal correction to Energy 0.247759 Eh
Thermal correction to Enthalpy 0.248704 Eh
Thermal correction to Gibbs Free Energy 0.194822 Eh
Sum of electronic and zero-point Energies -557.193089 Eh
Sum of electronic and thermal Energies -557.180167 Eh
Sum of electronic and thermal Enthalpies -557.179222 Eh
Sum of electronic and thermal Free Energies -557.233104 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0632 3.7952 0.0000 3.7957

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.2989 -76.9385 -82.1372 12.5725 0.0005 -0.0004

Report data Creative Commons License
This HTML file Creative Commons License