GENERAL INFO

Title: 000268033
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164710
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: -686.418850732 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8751 -4.3491 -0.9742 4.8352

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.3163 -90.4210 -91.2669 -2.0348 1.0144 2.7317

JOB |

Energies

Energy Value Units
SCF Done: -686.418823213 Eh
Zero-point correction 0.220328 Eh
Thermal correction to Energy 0.233985 Eh
Thermal correction to Enthalpy 0.234929 Eh
Thermal correction to Gibbs Free Energy 0.178319 Eh
Sum of electronic and zero-point Energies -686.198495 Eh
Sum of electronic and thermal Energies -686.184838 Eh
Sum of electronic and thermal Enthalpies -686.183894 Eh
Sum of electronic and thermal Free Energies -686.240504 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1836 4.2786 -0.5516 4.8351

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.0994 -87.7257 -92.6435 1.1315 -2.1441 1.2591

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