GENERAL INFO

Title: 000279597
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175296
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H12N2O2
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: -875.667539573 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3401 -2.3151 -0.0406 5.8205

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.9727 -96.3075 -114.4890 -10.7043 -9.8195 4.6636

JOB |

Energies

Energy Value Units
SCF Done: -875.667565920 Eh
Zero-point correction 0.239476 Eh
Thermal correction to Energy 0.255872 Eh
Thermal correction to Enthalpy 0.256816 Eh
Thermal correction to Gibbs Free Energy 0.194771 Eh
Sum of electronic and zero-point Energies -875.428090 Eh
Sum of electronic and thermal Energies -875.411694 Eh
Sum of electronic and thermal Enthalpies -875.410750 Eh
Sum of electronic and thermal Free Energies -875.472795 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7997 -0.4481 0.1909 5.8202

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.4958 -91.7547 -116.3499 1.7987 -7.5139 2.6996

Report data Creative Commons License
This HTML file Creative Commons License