GENERAL INFO

Title: 000291052
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182176
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: -686.399243185 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9043 2.8310 -0.4777 4.0838

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1288 -88.3823 -94.2625 1.2790 -2.0740 1.2516

JOB |

Energies

Energy Value Units
SCF Done: -686.399241239 Eh
Zero-point correction 0.221418 Eh
Thermal correction to Energy 0.234203 Eh
Thermal correction to Enthalpy 0.235147 Eh
Thermal correction to Gibbs Free Energy 0.179965 Eh
Sum of electronic and zero-point Energies -686.177823 Eh
Sum of electronic and thermal Energies -686.165039 Eh
Sum of electronic and thermal Enthalpies -686.164095 Eh
Sum of electronic and thermal Free Energies -686.219276 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9721 -2.7594 0.4823 4.0842

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4550 -88.2434 -94.2739 -1.3783 1.7911 1.3580

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