GENERAL INFO

Title: 000037664
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25364
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 26 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: -885.982595796 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7490 1.8607 -1.0526 2.2652

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.5261 -132.8966 -130.0431 7.2849 1.7598 0.9945

JOB |

Energies

Energy Value Units
SCF Done: -885.982556931 Eh
Zero-point correction 0.411346 Eh
Thermal correction to Energy 0.432939 Eh
Thermal correction to Enthalpy 0.433883 Eh
Thermal correction to Gibbs Free Energy 0.359290 Eh
Sum of electronic and zero-point Energies -885.571211 Eh
Sum of electronic and thermal Energies -885.549618 Eh
Sum of electronic and thermal Enthalpies -885.548673 Eh
Sum of electronic and thermal Free Energies -885.623267 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8822 -1.7689 1.1062 2.2651

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.3799 -134.3404 -130.3220 -5.8203 -1.6203 0.8055

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