GENERAL INFO

Title: 000289434
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183420
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H13NO2
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: -897.715197072 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7301 -0.5588 -0.8692 2.0151

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.9040 -110.7661 -122.2764 3.6425 3.0602 6.9298

JOB |

Energies

Energy Value Units
SCF Done: -897.715184765 Eh
Zero-point correction 0.259006 Eh
Thermal correction to Energy 0.274488 Eh
Thermal correction to Enthalpy 0.275432 Eh
Thermal correction to Gibbs Free Energy 0.214566 Eh
Sum of electronic and zero-point Energies -897.456179 Eh
Sum of electronic and thermal Energies -897.440697 Eh
Sum of electronic and thermal Enthalpies -897.439752 Eh
Sum of electronic and thermal Free Energies -897.500619 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7436 -0.8576 0.5342 2.0152

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3693 -107.3383 -125.5684 -4.7646 1.4131 0.1710

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