GENERAL INFO

Title: 000264175
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163365
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H16N2O4
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: -1142.57732038 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.1702 -0.2780 1.4303 8.2991

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.9890 -162.8802 -147.2569 -10.3801 1.5413 8.8959

JOB |

Energies

Energy Value Units
SCF Done: -1142.57735811 Eh
Zero-point correction 0.310367 Eh
Thermal correction to Energy 0.332277 Eh
Thermal correction to Enthalpy 0.333221 Eh
Thermal correction to Gibbs Free Energy 0.256996 Eh
Sum of electronic and zero-point Energies -1142.266991 Eh
Sum of electronic and thermal Energies -1142.245081 Eh
Sum of electronic and thermal Enthalpies -1142.244137 Eh
Sum of electronic and thermal Free Energies -1142.320362 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.1339 0.2522 -1.6286 8.2992

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.4028 -165.0773 -145.4606 10.3720 -0.9527 6.4993

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