GENERAL INFO

Title: 000279999
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174988
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H10N2O2
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: -684.304961923 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1769 -0.5161 0.0018 3.2186

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5826 -101.2700 -79.0095 9.6125 -0.0402 0.0908

JOB |

Energies

Energy Value Units
SCF Done: -684.304967050 Eh
Zero-point correction 0.192693 Eh
Thermal correction to Energy 0.204379 Eh
Thermal correction to Enthalpy 0.205323 Eh
Thermal correction to Gibbs Free Energy 0.154537 Eh
Sum of electronic and zero-point Energies -684.112274 Eh
Sum of electronic and thermal Energies -684.100588 Eh
Sum of electronic and thermal Enthalpies -684.099644 Eh
Sum of electronic and thermal Free Energies -684.150430 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1989 -0.3520 0.0001 3.2182

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0514 -102.2993 -79.0095 -8.6649 -0.0011 -0.0011

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