GENERAL INFO

Title: 000288564
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184043
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: -684.236903786 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9187 0.8248 -0.0002 1.2346

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.6043 -90.1204 -90.6474 -11.7826 -0.0046 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -684.236903678 Eh
Zero-point correction 0.189400 Eh
Thermal correction to Energy 0.202508 Eh
Thermal correction to Enthalpy 0.203452 Eh
Thermal correction to Gibbs Free Energy 0.148380 Eh
Sum of electronic and zero-point Energies -684.047503 Eh
Sum of electronic and thermal Energies -684.034396 Eh
Sum of electronic and thermal Enthalpies -684.033451 Eh
Sum of electronic and thermal Free Energies -684.088523 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9183 -0.8252 0.0002 1.2346

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.9405 -90.1539 -90.6474 11.9412 0.0045 0.0003

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