GENERAL INFO

Title: 000242279
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146150
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: -609.103203217 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4087 2.6065 0.1901 2.6451

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.9778 -69.5922 -88.4104 -4.8171 0.2433 1.5473

JOB |

Energies

Energy Value Units
SCF Done: -609.103202898 Eh
Zero-point correction 0.186825 Eh
Thermal correction to Energy 0.198182 Eh
Thermal correction to Enthalpy 0.199126 Eh
Thermal correction to Gibbs Free Energy 0.149163 Eh
Sum of electronic and zero-point Energies -608.916378 Eh
Sum of electronic and thermal Energies -608.905021 Eh
Sum of electronic and thermal Enthalpies -608.904077 Eh
Sum of electronic and thermal Free Energies -608.954040 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4138 2.6125 -0.0105 2.6451

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.9637 -69.5490 -88.5499 -4.7054 -0.0570 -0.0003

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