GENERAL INFO

Title: 000259158
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160441
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H12N2O
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: -686.400938130 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0389 1.2455 0.4335 3.3128

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2868 -98.8456 -94.5647 -10.6378 -2.4853 1.1201

JOB |

Energies

Energy Value Units
SCF Done: -686.400933699 Eh
Zero-point correction 0.219190 Eh
Thermal correction to Energy 0.233080 Eh
Thermal correction to Enthalpy 0.234024 Eh
Thermal correction to Gibbs Free Energy 0.176242 Eh
Sum of electronic and zero-point Energies -686.181743 Eh
Sum of electronic and thermal Energies -686.167854 Eh
Sum of electronic and thermal Enthalpies -686.166910 Eh
Sum of electronic and thermal Free Energies -686.224692 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0233 -1.3546 -0.0252 3.3130

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.6332 -97.6718 -95.7216 10.2807 -1.2252 2.0505

Report data Creative Commons License
This HTML file Creative Commons License