GENERAL INFO

Title: U2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/95073
Program: Gaussian 09 EM64L-G09RevD.01
Author: Martí Zaragoza, Àlex
Formula: C13H12N2O
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP
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: -687.413550366 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0005 -4.4569 -0.0005 4.4569

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0867 -80.1967 -97.7764 -0.0006 0.4362 0.0019

JOB |

Energies

Energy Value Units
SCF Done: -687.413550366 Eh
Zero-point correction 0.226359 Eh
Thermal correction to Energy 0.239499 Eh
Thermal correction to Enthalpy 0.240443 Eh
Thermal correction to Gibbs Free Energy 0.185294 Eh
Sum of electronic and zero-point Energies -687.187191 Eh
Sum of electronic and thermal Energies -687.174052 Eh
Sum of electronic and thermal Enthalpies -687.173108 Eh
Sum of electronic and thermal Free Energies -687.228256 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0005 -4.4569 -0.0005 4.4569

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0867 -80.1967 -97.7764 -0.0006 0.4362 0.0019

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