GENERAL INFO

Title: 000244044
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147258
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H20N2
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: -844.335010838 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1517 0.1561 -1.1911 1.6642

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.6377 -125.0138 -118.0037 -0.6210 -0.5144 3.4625

JOB |

Energies

Energy Value Units
SCF Done: -844.334975339 Eh
Zero-point correction 0.338125 Eh
Thermal correction to Energy 0.357360 Eh
Thermal correction to Enthalpy 0.358304 Eh
Thermal correction to Gibbs Free Energy 0.288460 Eh
Sum of electronic and zero-point Energies -843.996851 Eh
Sum of electronic and thermal Energies -843.977616 Eh
Sum of electronic and thermal Enthalpies -843.976671 Eh
Sum of electronic and thermal Free Energies -844.046515 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3384 0.2784 -0.9490 1.6642

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.4806 -125.7410 -117.4255 -1.1484 -0.5605 2.2668

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