GENERAL INFO

Title: 000227157
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143428
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H12N2O2
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: -837.706611949 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5757 3.2577 -0.1061 4.8383

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.6839 -89.6744 -114.8615 26.7253 -1.5383 -0.9064

JOB |

Energies

Energy Value Units
SCF Done: -837.706618752 Eh
Zero-point correction 0.237067 Eh
Thermal correction to Energy 0.252555 Eh
Thermal correction to Enthalpy 0.253499 Eh
Thermal correction to Gibbs Free Energy 0.193122 Eh
Sum of electronic and zero-point Energies -837.469552 Eh
Sum of electronic and thermal Energies -837.454064 Eh
Sum of electronic and thermal Enthalpies -837.453120 Eh
Sum of electronic and thermal Free Energies -837.513497 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5445 -3.2932 0.0073 4.8382

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.3155 -89.3850 -114.8874 -26.1426 -0.0617 -0.0201

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