GENERAL INFO

Title: 000146504
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78627
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 13 N 2
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -801.913581455 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.6052 0.0037 0.0001 9.6052

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.5259 -80.2070 -105.4751 -0.0085 0.0000 -0.0011

JOB |

Energies

Energy Value Units
SCF Done: -801.913581456 Eh
Zero-point correction 0.259137 Eh
Thermal correction to Energy 0.273641 Eh
Thermal correction to Enthalpy 0.274586 Eh
Thermal correction to Gibbs Free Energy 0.216765 Eh
Sum of electronic and zero-point Energies -801.654444 Eh
Sum of electronic and thermal Energies -801.639940 Eh
Sum of electronic and thermal Enthalpies -801.638996 Eh
Sum of electronic and thermal Free Energies -801.696816 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.3887 -0.0001 0.0000 9.3887

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.3819 -80.2070 -105.4751 -0.0001 0.0003 0.0011

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