GENERAL INFO

Title: 000273420
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170575
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H10N2O2
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: -912.546273827 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5032 -0.9404 -0.4828 1.1708

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.9414 -129.5554 -125.9632 -2.5048 0.2871 -2.7651

JOB |

Energies

Energy Value Units
SCF Done: -912.546318741 Eh
Zero-point correction 0.222959 Eh
Thermal correction to Energy 0.239616 Eh
Thermal correction to Enthalpy 0.240560 Eh
Thermal correction to Gibbs Free Energy 0.177086 Eh
Sum of electronic and zero-point Energies -912.323360 Eh
Sum of electronic and thermal Energies -912.306702 Eh
Sum of electronic and thermal Enthalpies -912.305758 Eh
Sum of electronic and thermal Free Energies -912.369233 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5086 -1.0545 0.0017 1.1707

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.9930 -131.3463 -124.5080 -2.5620 -0.0297 -0.1003

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