GENERAL INFO

Title: 000284248
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180106
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: -686.338134761 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5294 1.2297 -1.6660 2.1373

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.3005 -93.5678 -90.1480 2.7710 0.9350 2.5159

JOB |

Energies

Energy Value Units
SCF Done: -686.338164253 Eh
Zero-point correction 0.218229 Eh
Thermal correction to Energy 0.232170 Eh
Thermal correction to Enthalpy 0.233114 Eh
Thermal correction to Gibbs Free Energy 0.176430 Eh
Sum of electronic and zero-point Energies -686.119936 Eh
Sum of electronic and thermal Energies -686.105995 Eh
Sum of electronic and thermal Enthalpies -686.105050 Eh
Sum of electronic and thermal Free Energies -686.161735 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5425 0.5607 1.9894 2.1369

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4178 -91.4640 -92.4174 -3.2269 -0.1801 -3.1895

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