GENERAL INFO

Title: 000288579
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184093
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H16N2O3
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: -1029.41424182 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8449 1.2449 -0.1115 3.1073

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.5621 -137.1470 -124.5911 -8.8311 -10.1852 1.1914

JOB |

Energies

Energy Value Units
SCF Done: -1029.41426201 Eh
Zero-point correction 0.303676 Eh
Thermal correction to Energy 0.323083 Eh
Thermal correction to Enthalpy 0.324027 Eh
Thermal correction to Gibbs Free Energy 0.253672 Eh
Sum of electronic and zero-point Energies -1029.110586 Eh
Sum of electronic and thermal Energies -1029.091179 Eh
Sum of electronic and thermal Enthalpies -1029.090235 Eh
Sum of electronic and thermal Free Energies -1029.160590 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9807 -0.8745 0.0617 3.1070

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.0096 -134.8199 -124.4046 10.5567 10.8133 1.8600

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