GENERAL INFO

Title: 000291058
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182173
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: -687.605341198 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1698 -1.5748 0.7663 3.6215

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3531 -97.9312 -90.8467 2.0216 6.7703 0.0285

JOB |

Energies

Energy Value Units
SCF Done: -687.605381792 Eh
Zero-point correction 0.241263 Eh
Thermal correction to Energy 0.255804 Eh
Thermal correction to Enthalpy 0.256748 Eh
Thermal correction to Gibbs Free Energy 0.198342 Eh
Sum of electronic and zero-point Energies -687.364119 Eh
Sum of electronic and thermal Energies -687.349578 Eh
Sum of electronic and thermal Enthalpies -687.348634 Eh
Sum of electronic and thermal Free Energies -687.407040 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1074 1.6008 -0.9465 3.6214

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.5436 -98.1464 -90.0849 -1.9451 -7.1352 0.1669

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