GENERAL INFO

Title: 000143768
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77694
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 14 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -802.661021185 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0007 -0.9983 -0.0002 0.9983

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.4181 -125.3678 -105.4908 0.0255 18.0112 0.0167

JOB |

Energies

Energy Value Units
SCF Done: -802.661068560 Eh
Zero-point correction 0.265644 Eh
Thermal correction to Energy 0.281869 Eh
Thermal correction to Enthalpy 0.282813 Eh
Thermal correction to Gibbs Free Energy 0.222196 Eh
Sum of electronic and zero-point Energies -802.395425 Eh
Sum of electronic and thermal Energies -802.379200 Eh
Sum of electronic and thermal Enthalpies -802.378255 Eh
Sum of electronic and thermal Free Energies -802.438872 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0009 0.9984 -0.0080 0.9985

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.6724 -125.4464 -108.2374 -0.1962 -20.2479 0.1516

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