GENERAL INFO

Title: 000168919
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102980
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 16 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: -841.996543458 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0999 3.3310 -0.0460 7.8426

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3862 -109.3679 -128.3673 3.2978 0.1480 -0.5232

JOB |

Energies

Energy Value Units
SCF Done: -841.996543890 Eh
Zero-point correction 0.298937 Eh
Thermal correction to Energy 0.314249 Eh
Thermal correction to Enthalpy 0.315193 Eh
Thermal correction to Gibbs Free Energy 0.256661 Eh
Sum of electronic and zero-point Energies -841.697607 Eh
Sum of electronic and thermal Energies -841.682295 Eh
Sum of electronic and thermal Enthalpies -841.681351 Eh
Sum of electronic and thermal Free Energies -841.739883 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0850 3.3628 -0.0071 7.8426

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3591 -109.3638 -128.3751 3.7169 0.1171 -0.3739

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