GENERAL INFO

Title: 000049539
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33292
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: -884.835555871 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9162 0.0754 -0.0300 1.9180

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.8241 -125.0869 -134.3829 5.3739 3.3045 -1.0803

JOB |

Energies

Energy Value Units
SCF Done: -884.835579465 Eh
Zero-point correction 0.392089 Eh
Thermal correction to Energy 0.411774 Eh
Thermal correction to Enthalpy 0.412719 Eh
Thermal correction to Gibbs Free Energy 0.342638 Eh
Sum of electronic and zero-point Energies -884.443490 Eh
Sum of electronic and thermal Energies -884.423805 Eh
Sum of electronic and thermal Enthalpies -884.422861 Eh
Sum of electronic and thermal Free Energies -884.492941 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8986 -0.2669 -0.0448 1.9178

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.4544 -125.9691 -134.4107 4.6783 -3.8946 0.6490

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