GENERAL INFO

Title: 000283487
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178481
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: -686.437297673 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3587 2.2587 -0.0019 3.2657

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.3464 -95.9513 -95.4013 -14.5779 0.0020 0.0151

JOB |

Energies

Energy Value Units
SCF Done: -686.437305173 Eh
Zero-point correction 0.220866 Eh
Thermal correction to Energy 0.233088 Eh
Thermal correction to Enthalpy 0.234032 Eh
Thermal correction to Gibbs Free Energy 0.182245 Eh
Sum of electronic and zero-point Energies -686.216439 Eh
Sum of electronic and thermal Energies -686.204217 Eh
Sum of electronic and thermal Enthalpies -686.203273 Eh
Sum of electronic and thermal Free Energies -686.255060 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3815 2.2346 0.0010 3.2658

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.6751 -96.2267 -95.4014 14.0518 0.0034 -0.0026

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