GENERAL INFO

Title: 000241616
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146357
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: -837.702381406 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3997 0.1351 1.0738 3.5678

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1654 -108.0915 -110.0765 7.5526 2.0002 3.3465

JOB |

Energies

Energy Value Units
SCF Done: -837.702401824 Eh
Zero-point correction 0.237697 Eh
Thermal correction to Energy 0.252901 Eh
Thermal correction to Enthalpy 0.253845 Eh
Thermal correction to Gibbs Free Energy 0.193728 Eh
Sum of electronic and zero-point Energies -837.464704 Eh
Sum of electronic and thermal Energies -837.449501 Eh
Sum of electronic and thermal Enthalpies -837.448556 Eh
Sum of electronic and thermal Free Energies -837.508674 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3835 0.0265 -1.1305 3.5674

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2974 -108.9547 -109.3095 -7.2741 -3.2089 3.5902

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