GENERAL INFO

Title: 000233401
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138765
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H10N2O
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: -609.119823250 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1202 -6.7577 0.6352 6.7885

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.1035 -84.3530 -85.6033 17.2596 -0.8130 1.3784

JOB |

Energies

Energy Value Units
SCF Done: -609.119813137 Eh
Zero-point correction 0.186165 Eh
Thermal correction to Energy 0.197984 Eh
Thermal correction to Enthalpy 0.198928 Eh
Thermal correction to Gibbs Free Energy 0.146514 Eh
Sum of electronic and zero-point Energies -608.933648 Eh
Sum of electronic and thermal Energies -608.921829 Eh
Sum of electronic and thermal Enthalpies -608.920885 Eh
Sum of electronic and thermal Free Energies -608.973299 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2970 -6.7819 0.0530 6.7886

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.2399 -85.9847 -85.3660 16.1273 -0.0940 0.2537

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