GENERAL INFO

Title: 000259255
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160359
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: -686.431033501 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0017 -0.8855 0.4784 1.0065

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.9600 -90.4388 -97.4821 -0.2122 -0.2214 -2.2517

JOB |

Energies

Energy Value Units
SCF Done: -686.431030660 Eh
Zero-point correction 0.220883 Eh
Thermal correction to Energy 0.234668 Eh
Thermal correction to Enthalpy 0.235612 Eh
Thermal correction to Gibbs Free Energy 0.181600 Eh
Sum of electronic and zero-point Energies -686.210147 Eh
Sum of electronic and thermal Energies -686.196363 Eh
Sum of electronic and thermal Enthalpies -686.195419 Eh
Sum of electronic and thermal Free Energies -686.249430 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -0.9039 0.4424 1.0063

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.9580 -90.1403 -97.6329 0.0003 0.0021 -2.0149

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