GENERAL INFO

Title: 000295538
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186972
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H12N2O2
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: -913.734445449 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0037 0.8949 0.0094 2.1945

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0307 -115.1027 -126.0471 -12.2468 0.0529 0.0119

JOB |

Energies

Energy Value Units
SCF Done: -913.734444747 Eh
Zero-point correction 0.246769 Eh
Thermal correction to Energy 0.262256 Eh
Thermal correction to Enthalpy 0.263200 Eh
Thermal correction to Gibbs Free Energy 0.201943 Eh
Sum of electronic and zero-point Energies -913.487675 Eh
Sum of electronic and thermal Energies -913.472189 Eh
Sum of electronic and thermal Enthalpies -913.471245 Eh
Sum of electronic and thermal Free Energies -913.532501 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9944 0.9154 -0.0027 2.1944

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.2167 -115.3400 -126.0472 12.0939 0.0368 -0.0024

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