GENERAL INFO

Title: 000021855
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14125
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: -884.785824309 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5700 0.8385 1.9661 3.3427

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.1983 -126.7674 -131.4930 -5.6039 -2.9026 4.6664

JOB |

Energies

Energy Value Units
SCF Done: -884.785839434 Eh
Zero-point correction 0.388029 Eh
Thermal correction to Energy 0.408342 Eh
Thermal correction to Enthalpy 0.409286 Eh
Thermal correction to Gibbs Free Energy 0.337308 Eh
Sum of electronic and zero-point Energies -884.397811 Eh
Sum of electronic and thermal Energies -884.377497 Eh
Sum of electronic and thermal Enthalpies -884.376553 Eh
Sum of electronic and thermal Free Energies -884.448531 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6533 -0.5922 -1.9455 3.3430

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.5793 -124.8988 -131.8351 6.6346 2.3700 4.7564

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