GENERAL INFO

Title: 000028829
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22829
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 28 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: -887.211369231 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6069 2.3399 0.1225 3.5051

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.2921 -129.7783 -135.7146 -3.2718 -0.9920 -2.5343

JOB |

Energies

Energy Value Units
SCF Done: -887.211308457 Eh
Zero-point correction 0.439319 Eh
Thermal correction to Energy 0.459340 Eh
Thermal correction to Enthalpy 0.460284 Eh
Thermal correction to Gibbs Free Energy 0.388677 Eh
Sum of electronic and zero-point Energies -886.771990 Eh
Sum of electronic and thermal Energies -886.751969 Eh
Sum of electronic and thermal Enthalpies -886.751025 Eh
Sum of electronic and thermal Free Energies -886.822631 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5007 -2.4463 0.2229 3.5053

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.6907 -130.3721 -135.8996 -3.6833 0.9846 2.4719

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