GENERAL INFO

Title: 000223202
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131985
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: -687.591790305 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9936 -2.6567 0.4743 2.8758

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9132 -79.1954 -100.1607 6.2839 -2.0483 3.8854

JOB |

Energies

Energy Value Units
SCF Done: -687.591783780 Eh
Zero-point correction 0.242161 Eh
Thermal correction to Energy 0.256565 Eh
Thermal correction to Enthalpy 0.257509 Eh
Thermal correction to Gibbs Free Energy 0.199695 Eh
Sum of electronic and zero-point Energies -687.349622 Eh
Sum of electronic and thermal Energies -687.335219 Eh
Sum of electronic and thermal Enthalpies -687.334275 Eh
Sum of electronic and thermal Free Energies -687.392089 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0413 2.6596 -0.3358 2.8759

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.6462 -79.7501 -99.8105 -6.7774 1.8623 4.9131

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