GENERAL INFO

Title: 000288744
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183902
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H12N2O2
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: -761.525649519 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6268 0.2541 3.1207 3.1932

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7201 -101.1679 -105.4776 -6.6449 -8.3164 -13.1717

JOB |

Energies

Energy Value Units
SCF Done: -761.525630189 Eh
Zero-point correction 0.221466 Eh
Thermal correction to Energy 0.237478 Eh
Thermal correction to Enthalpy 0.238422 Eh
Thermal correction to Gibbs Free Energy 0.176441 Eh
Sum of electronic and zero-point Energies -761.304164 Eh
Sum of electronic and thermal Energies -761.288152 Eh
Sum of electronic and thermal Enthalpies -761.287208 Eh
Sum of electronic and thermal Free Energies -761.349189 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5108 -0.2198 -3.1439 3.1927

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6287 -101.2331 -106.6131 4.8482 6.7106 -13.8710

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