GENERAL INFO

Title: 000286739
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185363
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H16N2
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: -841.982769506 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4438 3.2090 -0.4473 5.4995

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.5944 -107.2532 -127.1792 -6.2604 -0.7650 -2.2132

JOB |

Energies

Energy Value Units
SCF Done: -841.982720851 Eh
Zero-point correction 0.295611 Eh
Thermal correction to Energy 0.312619 Eh
Thermal correction to Enthalpy 0.313563 Eh
Thermal correction to Gibbs Free Energy 0.250684 Eh
Sum of electronic and zero-point Energies -841.687110 Eh
Sum of electronic and thermal Energies -841.670102 Eh
Sum of electronic and thermal Enthalpies -841.669157 Eh
Sum of electronic and thermal Free Energies -841.732036 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6540 2.8807 -0.5355 5.4995

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.7512 -106.8654 -127.1989 -4.8426 -0.7709 -1.6169

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