GENERAL INFO

Title: 000277484
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173579
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: -836.343856813 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1019 4.1852 1.3726 4.4057

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.5871 -115.5741 -118.2946 11.5435 -3.0302 3.3526

JOB |

Energies

Energy Value Units
SCF Done: -836.343867785 Eh
Zero-point correction 0.210689 Eh
Thermal correction to Energy 0.226568 Eh
Thermal correction to Enthalpy 0.227512 Eh
Thermal correction to Gibbs Free Energy 0.165017 Eh
Sum of electronic and zero-point Energies -836.133179 Eh
Sum of electronic and thermal Energies -836.117300 Eh
Sum of electronic and thermal Enthalpies -836.116356 Eh
Sum of electronic and thermal Free Energies -836.178851 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2949 0.6374 -4.3496 4.4059

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.2462 -119.7707 -115.0377 -8.8809 7.0510 0.3638

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