GENERAL INFO

Title: 000274967
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169592
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: -837.733130251 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0837 -2.2660 0.1617 2.5170

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.3342 -84.9363 -113.8268 4.6081 -7.6172 3.0639

JOB |

Energies

Energy Value Units
SCF Done: -837.733143445 Eh
Zero-point correction 0.238008 Eh
Thermal correction to Energy 0.253366 Eh
Thermal correction to Enthalpy 0.254310 Eh
Thermal correction to Gibbs Free Energy 0.194913 Eh
Sum of electronic and zero-point Energies -837.495136 Eh
Sum of electronic and thermal Energies -837.479777 Eh
Sum of electronic and thermal Enthalpies -837.478833 Eh
Sum of electronic and thermal Free Energies -837.538230 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0539 -2.2382 0.4652 2.5173

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.9517 -84.6046 -113.7777 2.7427 -7.8216 -1.0454

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