GENERAL INFO

Title: 000095140
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61239
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 15 N 1 O 1
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: -557.422393923 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1827 -3.4607 1.4730 3.7655

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.5243 -80.3699 -81.1841 -0.9439 2.7312 0.5612

JOB |

Energies

Energy Value Units
SCF Done: -557.422365294 Eh
Zero-point correction 0.236017 Eh
Thermal correction to Energy 0.249322 Eh
Thermal correction to Enthalpy 0.250266 Eh
Thermal correction to Gibbs Free Energy 0.194542 Eh
Sum of electronic and zero-point Energies -557.186348 Eh
Sum of electronic and thermal Energies -557.173043 Eh
Sum of electronic and thermal Enthalpies -557.172099 Eh
Sum of electronic and thermal Free Energies -557.227824 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1921 3.5666 -1.1924 3.7655

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.5957 -80.7951 -81.0838 0.4287 -2.4354 0.6778

Report data Creative Commons License
This HTML file Creative Commons License