GENERAL INFO

Title: 000234512
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138133
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H10N2O2
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: -836.531164411 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0351 0.0051 -1.3348 3.3157

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2363 -92.4277 -119.8521 0.0262 8.8454 -0.0141

JOB |

Energies

Energy Value Units
SCF Done: -836.531165205 Eh
Zero-point correction 0.216121 Eh
Thermal correction to Energy 0.230164 Eh
Thermal correction to Enthalpy 0.231109 Eh
Thermal correction to Gibbs Free Energy 0.174932 Eh
Sum of electronic and zero-point Energies -836.315044 Eh
Sum of electronic and thermal Energies -836.301001 Eh
Sum of electronic and thermal Enthalpies -836.300057 Eh
Sum of electronic and thermal Free Energies -836.356233 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0270 0.0010 -1.3530 3.3156

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9929 -92.4276 -119.7300 0.0045 9.0100 -0.0020

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