GENERAL INFO

Title: 000013476
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9999
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 18 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: -843.165248518 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.4548 1.6905 -0.5342 8.6387

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.6516 -109.5646 -130.8214 -6.0869 0.9964 -6.9646

JOB |

Energies

Energy Value Units
SCF Done: -843.165271188 Eh
Zero-point correction 0.316836 Eh
Thermal correction to Energy 0.334433 Eh
Thermal correction to Enthalpy 0.335377 Eh
Thermal correction to Gibbs Free Energy 0.270694 Eh
Sum of electronic and zero-point Energies -842.848435 Eh
Sum of electronic and thermal Energies -842.830838 Eh
Sum of electronic and thermal Enthalpies -842.829894 Eh
Sum of electronic and thermal Free Energies -842.894577 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.4122 1.9674 -0.0361 8.6393

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.6572 -107.8781 -132.8921 6.4744 -0.2976 0.8415

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