GENERAL INFO

Title: 000218252
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129607
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H14N2O
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: -687.556076438 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6666 -4.4701 -0.7758 5.2625

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.2631 -89.2765 -98.8376 -5.8485 1.9963 -0.1564

JOB |

Energies

Energy Value Units
SCF Done: -687.556044354 Eh
Zero-point correction 0.240029 Eh
Thermal correction to Energy 0.255216 Eh
Thermal correction to Enthalpy 0.256160 Eh
Thermal correction to Gibbs Free Energy 0.195713 Eh
Sum of electronic and zero-point Energies -687.316016 Eh
Sum of electronic and thermal Energies -687.300828 Eh
Sum of electronic and thermal Enthalpies -687.299884 Eh
Sum of electronic and thermal Free Energies -687.360332 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6693 -4.5251 -0.3116 5.2629

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.0528 -89.7027 -98.8200 -5.4448 0.7884 -1.3080

Report data Creative Commons License
This HTML file Creative Commons License