GENERAL INFO

Title: 000057438
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35946
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 20 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: -730.160091269 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6217 0.2030 0.8669 1.8500

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.5472 -101.3176 -105.1576 -2.6278 0.4454 7.1126

JOB |

Energies

Energy Value Units
SCF Done: -730.160046641 Eh
Zero-point correction 0.322175 Eh
Thermal correction to Energy 0.338462 Eh
Thermal correction to Enthalpy 0.339407 Eh
Thermal correction to Gibbs Free Energy 0.275658 Eh
Sum of electronic and zero-point Energies -729.837872 Eh
Sum of electronic and thermal Energies -729.821584 Eh
Sum of electronic and thermal Enthalpies -729.820640 Eh
Sum of electronic and thermal Free Energies -729.884389 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6233 0.3261 0.8249 1.8498

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.5757 -99.3563 -107.1204 -2.5034 0.7971 6.2176

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