GENERAL INFO

Title: 000295853
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186726
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: -609.099911489 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4008 1.7923 0.2229 2.2856

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.6275 -87.3987 -79.6189 -4.2457 0.7420 8.4842

JOB |

Energies

Energy Value Units
SCF Done: -609.099918754 Eh
Zero-point correction 0.187060 Eh
Thermal correction to Energy 0.198263 Eh
Thermal correction to Enthalpy 0.199207 Eh
Thermal correction to Gibbs Free Energy 0.148032 Eh
Sum of electronic and zero-point Energies -608.912858 Eh
Sum of electronic and thermal Energies -608.901656 Eh
Sum of electronic and thermal Enthalpies -608.900712 Eh
Sum of electronic and thermal Free Energies -608.951887 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5146 -1.6992 0.2054 2.2855

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.0941 -87.7020 -79.7691 -3.4445 -0.2650 -8.5343

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