GENERAL INFO

Title: 000227789
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142904
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: -836.382857093 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3554 -2.3423 0.0001 4.9452

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4374 -119.7425 -104.1483 7.2914 -0.0041 0.0116

JOB |

Energies

Energy Value Units
SCF Done: -836.382852951 Eh
Zero-point correction 0.212517 Eh
Thermal correction to Energy 0.225395 Eh
Thermal correction to Enthalpy 0.226339 Eh
Thermal correction to Gibbs Free Energy 0.172410 Eh
Sum of electronic and zero-point Energies -836.170336 Eh
Sum of electronic and thermal Energies -836.157458 Eh
Sum of electronic and thermal Enthalpies -836.156513 Eh
Sum of electronic and thermal Free Energies -836.210443 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3040 -2.4355 0.0005 4.9453

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0007 -119.7240 -104.1482 6.2267 -0.0051 0.0147

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