GENERAL INFO

Title: 000262643
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168273
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: -843.146438268 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3892 0.2357 3.0173 3.0515

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.6575 -107.6447 -139.5524 5.0265 -3.4057 1.9541

JOB |

Energies

Energy Value Units
SCF Done: -843.146379919 Eh
Zero-point correction 0.315413 Eh
Thermal correction to Energy 0.334380 Eh
Thermal correction to Enthalpy 0.335324 Eh
Thermal correction to Gibbs Free Energy 0.266070 Eh
Sum of electronic and zero-point Energies -842.830967 Eh
Sum of electronic and thermal Energies -842.812000 Eh
Sum of electronic and thermal Enthalpies -842.811056 Eh
Sum of electronic and thermal Free Energies -842.880310 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3940 0.0911 -3.0248 3.0517

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.5347 -108.5674 -139.0293 -5.2904 2.6824 5.2470

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