GENERAL INFO

Title: 000162697
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101238
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: -885.992853580 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5655 -1.0446 -0.6784 2.0005

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.8643 -134.7451 -131.2800 6.0764 -5.1857 2.7147

JOB |

Energies

Energy Value Units
SCF Done: -885.992820667 Eh
Zero-point correction 0.413652 Eh
Thermal correction to Energy 0.434765 Eh
Thermal correction to Enthalpy 0.435709 Eh
Thermal correction to Gibbs Free Energy 0.360296 Eh
Sum of electronic and zero-point Energies -885.579168 Eh
Sum of electronic and thermal Energies -885.558056 Eh
Sum of electronic and thermal Enthalpies -885.557112 Eh
Sum of electronic and thermal Free Energies -885.632524 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4447 -1.0583 0.8915 2.0005

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.3452 -138.0380 -130.2671 -4.6766 -2.3659 -1.9976

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