GENERAL INFO

Title: 000022765
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16523
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -728.985704946 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0012 0.0012

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5234 -95.7095 -112.0130 -0.7696 0.6334 0.1236

JOB |

Energies

Energy Value Units
SCF Done: -728.985717060 Eh
Zero-point correction 0.294768 Eh
Thermal correction to Energy 0.313302 Eh
Thermal correction to Enthalpy 0.314246 Eh
Thermal correction to Gibbs Free Energy 0.245393 Eh
Sum of electronic and zero-point Energies -728.690949 Eh
Sum of electronic and thermal Energies -728.672416 Eh
Sum of electronic and thermal Enthalpies -728.671471 Eh
Sum of electronic and thermal Free Energies -728.740325 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0001 0.0012 0.0012

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6180 -95.5999 -112.0289 -1.2955 0.0573 -0.0265

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