GENERAL INFO

Title: 000216732
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126163
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H27N2
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -886.370966308 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.2829 2.3260 1.6358 13.5839

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.7202 -114.5284 -114.7698 13.3783 4.7422 -0.7878

JOB |

Energies

Energy Value Units
SCF Done: -886.370964660 Eh
Zero-point correction 0.428496 Eh
Thermal correction to Energy 0.448742 Eh
Thermal correction to Enthalpy 0.449686 Eh
Thermal correction to Gibbs Free Energy 0.379604 Eh
Sum of electronic and zero-point Energies -885.942469 Eh
Sum of electronic and thermal Energies -885.922223 Eh
Sum of electronic and thermal Enthalpies -885.921279 Eh
Sum of electronic and thermal Free Energies -885.991361 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.3558 -2.0470 -1.0691 12.5698

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.5166 -116.9146 -115.1108 6.0822 1.4877 2.0541

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