GENERAL INFO

Title: 000289156
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183619
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H18N2
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: -843.210969309 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2911 -3.2662 0.1095 5.3939

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.9264 -104.6144 -129.4670 6.0122 0.4445 -2.1958

JOB |

Energies

Energy Value Units
SCF Done: -843.210943234 Eh
Zero-point correction 0.318876 Eh
Thermal correction to Energy 0.336617 Eh
Thermal correction to Enthalpy 0.337562 Eh
Thermal correction to Gibbs Free Energy 0.273949 Eh
Sum of electronic and zero-point Energies -842.892067 Eh
Sum of electronic and thermal Energies -842.874326 Eh
Sum of electronic and thermal Enthalpies -842.873382 Eh
Sum of electronic and thermal Free Energies -842.936994 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4438 3.0485 -0.2336 5.3941

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.5860 -104.5084 -129.4249 -4.9199 -0.4538 -2.1413

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