GENERAL INFO

Title: 000059461
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37697
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 24 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: -884.804314894 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5034 1.4276 -0.2855 1.5405

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.5413 -125.9521 -129.4340 -6.0386 -4.6664 -5.6068

JOB |

Energies

Energy Value Units
SCF Done: -884.804302386 Eh
Zero-point correction 0.389333 Eh
Thermal correction to Energy 0.410230 Eh
Thermal correction to Enthalpy 0.411174 Eh
Thermal correction to Gibbs Free Energy 0.336032 Eh
Sum of electronic and zero-point Energies -884.414969 Eh
Sum of electronic and thermal Energies -884.394072 Eh
Sum of electronic and thermal Enthalpies -884.393128 Eh
Sum of electronic and thermal Free Energies -884.468270 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4705 -1.4560 -0.1758 1.5403

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6901 -125.5295 -130.1564 -5.8584 5.2474 5.2784

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