GENERAL INFO

Title: 000294891
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185905
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: -1029.41383327 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9184 -0.6477 -0.6708 1.3088

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.0742 -123.7734 -126.1241 -7.7393 2.0256 -7.9049

JOB |

Energies

Energy Value Units
SCF Done: -1029.41374192 Eh
Zero-point correction 0.303154 Eh
Thermal correction to Energy 0.322945 Eh
Thermal correction to Enthalpy 0.323889 Eh
Thermal correction to Gibbs Free Energy 0.251940 Eh
Sum of electronic and zero-point Energies -1029.110588 Eh
Sum of electronic and thermal Energies -1029.090797 Eh
Sum of electronic and thermal Enthalpies -1029.089853 Eh
Sum of electronic and thermal Free Energies -1029.161802 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6173 -0.6082 0.9813 1.3092

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.3588 -115.6309 -129.9732 6.5282 -2.1766 3.9686

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