GENERAL INFO

Title: 000074165
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42631
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: -843.170818403 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6077 -1.1764 0.0062 4.7555

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7549 -106.8830 -133.1992 -3.5409 -0.0370 -0.0774

JOB |

Energies

Energy Value Units
SCF Done: -843.170819509 Eh
Zero-point correction 0.316607 Eh
Thermal correction to Energy 0.335019 Eh
Thermal correction to Enthalpy 0.335963 Eh
Thermal correction to Gibbs Free Energy 0.268534 Eh
Sum of electronic and zero-point Energies -842.854213 Eh
Sum of electronic and thermal Energies -842.835801 Eh
Sum of electronic and thermal Enthalpies -842.834857 Eh
Sum of electronic and thermal Free Energies -842.902286 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6093 -1.1701 0.0018 4.7555

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.6048 -106.8917 -133.1995 3.8630 -0.0020 0.0002

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