GENERAL INFO

Title: 000288597
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184032
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H16N2O2
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: -954.223034760 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0692 10.2216 1.2105 10.2932

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3266 -149.6749 -126.7885 11.2450 -4.7357 1.7442

JOB |

Energies

Energy Value Units
SCF Done: -954.223073528 Eh
Zero-point correction 0.298110 Eh
Thermal correction to Energy 0.317148 Eh
Thermal correction to Enthalpy 0.318092 Eh
Thermal correction to Gibbs Free Energy 0.248736 Eh
Sum of electronic and zero-point Energies -953.924964 Eh
Sum of electronic and thermal Energies -953.905926 Eh
Sum of electronic and thermal Enthalpies -953.904982 Eh
Sum of electronic and thermal Free Energies -953.974337 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4545 10.2718 0.4792 10.2930

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.9780 -147.3368 -127.5544 11.7190 -4.8712 3.6634

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