GENERAL INFO

Title: 000291997
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181432
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: -609.105443897 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7357 -2.0727 0.6414 2.2910

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.7092 -86.9279 -83.3664 -4.4529 2.0302 7.0156

JOB |

Energies

Energy Value Units
SCF Done: -609.105442523 Eh
Zero-point correction 0.185494 Eh
Thermal correction to Energy 0.197147 Eh
Thermal correction to Enthalpy 0.198091 Eh
Thermal correction to Gibbs Free Energy 0.147254 Eh
Sum of electronic and zero-point Energies -608.919948 Eh
Sum of electronic and thermal Energies -608.908295 Eh
Sum of electronic and thermal Enthalpies -608.907351 Eh
Sum of electronic and thermal Free Energies -608.958188 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7242 -2.0864 0.6092 2.2911

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.6757 -87.0693 -83.1212 -4.7550 2.0989 6.9300

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