GENERAL INFO

Title: 000172295
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107828
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: -886.023078763 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6220 2.4673 -0.3953 2.9791

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.4143 -119.0622 -138.0120 -7.6879 0.0345 0.6641

JOB |

Energies

Energy Value Units
SCF Done: -886.023078606 Eh
Zero-point correction 0.417772 Eh
Thermal correction to Energy 0.436434 Eh
Thermal correction to Enthalpy 0.437378 Eh
Thermal correction to Gibbs Free Energy 0.371867 Eh
Sum of electronic and zero-point Energies -885.605307 Eh
Sum of electronic and thermal Energies -885.586645 Eh
Sum of electronic and thermal Enthalpies -885.585701 Eh
Sum of electronic and thermal Free Energies -885.651212 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5700 2.4888 0.4655 2.9792

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.6135 -119.5329 -138.0482 8.3435 0.3471 -0.1875

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