GENERAL INFO

Title: 000295903
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186667
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: -609.092855321 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0075 6.0573 -0.2317 6.3855

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.7256 -84.0639 -79.1745 -11.8132 0.0977 4.1437

JOB |

Energies

Energy Value Units
SCF Done: -609.092849908 Eh
Zero-point correction 0.186631 Eh
Thermal correction to Energy 0.197874 Eh
Thermal correction to Enthalpy 0.198818 Eh
Thermal correction to Gibbs Free Energy 0.147489 Eh
Sum of electronic and zero-point Energies -608.906219 Eh
Sum of electronic and thermal Energies -608.894976 Eh
Sum of electronic and thermal Enthalpies -608.894032 Eh
Sum of electronic and thermal Free Energies -608.945361 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3548 -5.9352 -0.0229 6.3853

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.0122 -82.9469 -78.9273 -11.9811 0.1950 -3.4730

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