GENERAL INFO

Title: 000025872
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17322
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 22 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: -845.534819587 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6087 -3.7003 -0.4352 4.5483

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.8907 -139.3592 -117.5359 16.0233 9.5240 -7.9815

JOB |

Energies

Energy Value Units
SCF Done: -845.534718897 Eh
Zero-point correction 0.362170 Eh
Thermal correction to Energy 0.381710 Eh
Thermal correction to Enthalpy 0.382654 Eh
Thermal correction to Gibbs Free Energy 0.310039 Eh
Sum of electronic and zero-point Energies -845.172549 Eh
Sum of electronic and thermal Energies -845.153009 Eh
Sum of electronic and thermal Enthalpies -845.152064 Eh
Sum of electronic and thermal Free Energies -845.224680 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8884 -3.4537 0.6453 4.5483

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.6770 -136.1861 -119.0751 -17.2841 10.9876 8.3857

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