GENERAL INFO

Title: 000051384
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32355
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: -842.025421513 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7872 4.4838 0.7467 4.6132

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2732 -103.4298 -129.1622 -3.1558 -1.7722 3.8679

JOB |

Energies

Energy Value Units
SCF Done: -842.025396865 Eh
Zero-point correction 0.297126 Eh
Thermal correction to Energy 0.313841 Eh
Thermal correction to Enthalpy 0.314785 Eh
Thermal correction to Gibbs Free Energy 0.254043 Eh
Sum of electronic and zero-point Energies -841.728271 Eh
Sum of electronic and thermal Energies -841.711556 Eh
Sum of electronic and thermal Enthalpies -841.710612 Eh
Sum of electronic and thermal Free Energies -841.771354 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6324 4.5274 -0.6200 4.6132

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4879 -103.9872 -129.3665 3.2017 -1.6599 -3.0710

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