GENERAL INFO

Title: 000294285
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190112
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: -842.014418155 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3628 -3.8161 0.4454 4.0765

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.6185 -109.5475 -127.8630 -2.5184 0.2897 -1.5550

JOB |

Energies

Energy Value Units
SCF Done: -842.014427796 Eh
Zero-point correction 0.299303 Eh
Thermal correction to Energy 0.314557 Eh
Thermal correction to Enthalpy 0.315501 Eh
Thermal correction to Gibbs Free Energy 0.257106 Eh
Sum of electronic and zero-point Energies -841.715125 Eh
Sum of electronic and thermal Energies -841.699871 Eh
Sum of electronic and thermal Enthalpies -841.698927 Eh
Sum of electronic and thermal Free Energies -841.757322 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4177 -3.7966 -0.4403 4.0765

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.7976 -109.9638 -127.8692 1.9886 0.2661 1.4966

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