GENERAL INFO

Title: 000271420
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172065
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H14N2O
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: -611.484946883 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6549 1.2312 0.3041 2.9422

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.6204 -80.7412 -86.3969 -0.4128 0.1375 1.5877

JOB |

Energies

Energy Value Units
SCF Done: -611.484951503 Eh
Zero-point correction 0.230167 Eh
Thermal correction to Energy 0.243569 Eh
Thermal correction to Enthalpy 0.244513 Eh
Thermal correction to Gibbs Free Energy 0.188810 Eh
Sum of electronic and zero-point Energies -611.254784 Eh
Sum of electronic and thermal Energies -611.241382 Eh
Sum of electronic and thermal Enthalpies -611.240438 Eh
Sum of electronic and thermal Free Energies -611.296141 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6670 1.1886 0.3598 2.9419

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.6625 -80.9409 -86.2806 0.0586 0.1376 1.7714

Report data Creative Commons License
This HTML file Creative Commons License