GENERAL INFO

Title: 000282705
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177733
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H14N2O
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: -877.809024772 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0094 5.4849 -0.2931 7.4339

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.3248 -112.1218 -127.7634 -20.7136 0.5341 0.1818

JOB |

Energies

Energy Value Units
SCF Done: -877.809030592 Eh
Zero-point correction 0.268704 Eh
Thermal correction to Energy 0.286209 Eh
Thermal correction to Enthalpy 0.287154 Eh
Thermal correction to Gibbs Free Energy 0.221847 Eh
Sum of electronic and zero-point Energies -877.540326 Eh
Sum of electronic and thermal Energies -877.522821 Eh
Sum of electronic and thermal Enthalpies -877.521877 Eh
Sum of electronic and thermal Free Energies -877.587184 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1358 -5.3746 -0.0010 7.4339

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.3823 -111.1668 -127.7379 20.5843 0.0208 -0.0077

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