GENERAL INFO

Title: 000029442
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22543
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -652.902339314 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4835 3.0052 0.4646 3.0791

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.1884 -84.2847 -99.0420 -5.3314 0.3849 1.9663

JOB |

Energies

Energy Value Units
SCF Done: -652.902282931 Eh
Zero-point correction 0.289192 Eh
Thermal correction to Energy 0.304115 Eh
Thermal correction to Enthalpy 0.305059 Eh
Thermal correction to Gibbs Free Energy 0.246874 Eh
Sum of electronic and zero-point Energies -652.613091 Eh
Sum of electronic and thermal Energies -652.598168 Eh
Sum of electronic and thermal Enthalpies -652.597224 Eh
Sum of electronic and thermal Free Energies -652.655409 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3064 3.0630 0.0598 3.0789

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5568 -84.9149 -99.3977 5.7814 0.4616 0.0408

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